# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-27T00:17:27+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Journal of Physical Chemistry B') AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1520805","24.718","","24.718","","24.718","","90","","90","","90","","15102.2","","","","","","","","","","","","","5","F d -3 m :2","-F 4vw 2vw 3","227","","(Zn6.875 H (Al0.988 O4))8 H8 (Si104 Al88 O384)","","- Al95.904 H16 O416 Si104 Zn55 -","- Al95.8976 O416.064 Si104.006 Zn54.976 -","- Al95.8976 O416.064 Si104.006 Zn54.976 -","1","0.00520833","","Bae, D.H.; Seff, K.; Zhen, S.-Y.","Structure of dehydrated Zn(2+)-exchanged zeolite X. Overexchange, framework dealumination and reorganisation, stoichiometric retention of monomeric tetrahedral aluminate","J. Phys. Chem. B","1999","103","","5631","5636","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521146","12.245","","12.245","","12.245","","90","","90","","90","","1836.02","","","","","","","","","","","","","7","P m -3 m","-P 4 2 3","221","","Cs3 Na8 H (Si12 Al12 O48) Xe2.5","","- Al12 Cs3 H Na8 O48 Si12 Xe2.5 -","- Al12 Cs3 Na8 O48 Si12 Xe2.4996 -","- Al12 Cs3 Na8 O48 Si12 Xe2.4996 -","1","0.0208333","","Heo, N.-H.; Lim, W.T.; Lee, S.Y.; Kim, B.J.; Seff, K.; Kim, M.C.","Crystal structures of encapsulates within zeolites. 3. Xenon in zeolite A","J. Phys. Chem. B","1999","103","","1881","1889","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521147","12.258","","12.258","","12.258","","90","","90","","90","","1841.87","","","","","","","","","","","","","7","P m -3 m","-P 4 2 3","221","","Cs3 Na8 H (Si12 Al12 O48) Xe4.5","","- Al12 Cs3 H Na8 O48 Si12 Xe4.5 -","- Al12 Cs3 Na8 O48 Si12 Xe4.5 -","- Al12 Cs3 Na8 O48 Si12 Xe4.5 -","1","0.0208333","","Heo, N.-H.; Lim, W.T.; Seff, K.; Kim, B.J.; Lee, S.Y.; Kim, M.C.","Crystal structures of encapsulates within zeolites. 3. Xenon in zeolite A","J. Phys. Chem. B","1999","103","","1881","1889","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521148","12.236","","12.236","","12.236","","90","","90","","90","","1831.97","","","","","","","","","","","","","7","P m -3 m","-P 4 2 3","221","","Cs3 Na8 H (Si12 Al12 O48) Xe5.25","","- Al12 Cs3 H Na8 O48 Si12 Xe5.25 -","- Al12 Cs3 Na8 O48 Si12 Xe5.2496 -","- Al12 Cs3 Na8 O48 Si12 Xe5.2496 -","1","0.0208333","","Heo, N.-H.; Lim, W.T.; Kim, B.J.; Kim, M.C.; Lee, S.Y.; Seff, K.","Crystal structures of encapsulates within zeolites. 3. Xenon in zeolite A","J. Phys. Chem. B","1999","103","","1881","1889","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521149","24.913","","24.913","","24.913","","90","","90","","90","","15462.4","","","","","","","","","","","","","4","F d -3 :2","-F 2uv 2vw 3","203","","In88 (Al92 Si100 O384)","","- Al92 In88 O384 Si100 -","- Al91.9968 In87.9968 O384 Si100.003 -","- Al91.9968 In87.9968 O384 Si100.003 -","1","0.0104167","","Heo, N.-H.; Jung, S.W.; Lim, W.T.; Park, S.W.; Seff, K.","Crystal structures of fully indium-exchanged zeolite X","J. Phys. Chem. B","2000","104","","8372","8381","","","","","","","","","","","","","","","","","","","","","","has coordinates","140816","2020-10-21","18:00:00",""
"1521151","24.916","","24.916","","24.916","","90","","90","","90","","15468","","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","In87 (Al92 Si100 O384)","","- Al92 In87 O384 Si100 -","- Al92.0064 In87.0056 O384 Si99.9936 -","- Al92.0064 In87.0056 O384 Si99.9936 -","1","0.00520833","","Heo, N.-H.; Jung, S.W.; Park, S.W.; Lim, W.T.; Seff, K.","Crystal structures of fully indium-exchanged zeolite X","J. Phys. Chem. B","2000","104","","8372","8381","","","","","","","","","","","","","","","","","","","","","","has coordinates","140818","2020-10-21","18:00:00",""
"1521158","20.062","","19.88","","13.387","","90","","90","","90","","5339.17","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Ti0.309 Si11.691 O24","","- O24 Si11.691 Ti0.309 -","- O24 Si11.691 Ti0.309 -","- O192 Si93.528 Ti2.472 -","8","1","","Hijar, C.A.; Jacubinas, R.M.; Henson, N.J.; Eckert, J.; Hay, P.J.; Ott, K.C.","The siting of Ti in TS-1 is non-random. Powder neutron diffraction studies and theoretical calculations of TS-1 and FeS=1","J. Phys. Chem. B","2000","104","","12157","12164","","","","","","","","","","","","","","","","","","","","","","has coordinates","140825","2020-10-21","18:00:00",""
"1521407","24.94429","","24.94429","","24.94429","","90","","90","","90","","15520.8","","","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","Na87.30 (Al88 Si104 O384) (H2 O)32.64","","- Al88 H65.28 Na87.3 O416.64 Si104 -","- Al88.0032 Na87.296 O416.64 Si103.997 -","- Al88.0032 Na87.296 O416.64 Si103.997 -","1","0.0104167","","Kirschhock, C.E.A.; Hunger, B.; Martens, J.; Jacobs, P.A.","Localisation of residual water in alkali-metal cation-exchanged X and Y type zeolites","J. Phys. Chem. B","2000","104","","439","448","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521408","25.10419","","25.10419","","25.10419","","90","","90","","90","","15821.2","","","","","","","","","","","","","6","F d -3 :2","-F 2uv 2vw 3","203","","K66.56 Na21.66 (Al88 Si104 O384) (H2 O)7.137","","- Al88 H14.274 K66.56 Na21.66 O391.137 Si104 -","- Al88.0032 K66.56 Na21.664 O391.136 Si103.997 -","- Al88.0032 K66.56 Na21.664 O391.136 Si103.997 -","1","0.0104167","","Kirschhock, C.E.A.; Jacobs, P.A.; Hunger, B.; Martens, J.","Localisation of residual water in alkali-metal cation-exchanged X and Y type zeolites","J. Phys. Chem. B","2000","104","","439","448","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521409","25.064","","25.064","","25.064","","90","","90","","90","","15745.3","","","","","","","","","","","","","6","F d -3 :2","-F 2uv 2vw 3","203","","Cs4.51 Na83.75 (Al88 Si104 O384) (H2 O)34.84","","- Al88 Cs4.51 H69.68 Na83.75 O418.84 Si104 -","- Al88.0032 Cs4.512 Na83.744 O418.848 Si103.997 -","- Al88.0032 Cs4.512 Na83.744 O418.848 Si103.997 -","1","0.0104167","","Kirschhock, C.E.A.; Hunger, B.; Martens, J.; Jacobs, P.A.","Localisation of residual water in alkali-metal cation-exchanged X and Y type zeolites","J. Phys. Chem. B","2000","104","","439","448","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521410","25.073","","25.073","","25.073","","90","","90","","90","","15762.3","","","","","","","","","","","","","6","F d -3 :2","-F 2uv 2vw 3","203","","Cs27.49 Na60.88 (Al88 Si104 O384) (H2 O)18.72","","- Al88 Cs27.49 H37.44 Na60.88 O402.72 Si104 -","- Al88.0032 Cs27.488 Na60.88 O402.72 Si103.997 -","- Al88.0032 Cs27.488 Na60.88 O402.72 Si103.997 -","1","0.0104167","","Kirschhock, C.E.A.; Hunger, B.; Martens, J.; Jacobs, P.A.","Localisation of residual water in alkali-metal cation-exchanged X and Y type zeolites","J. Phys. Chem. B","2000","104","","439","448","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521411","24.6429","","24.6429","","24.6429","","90","","90","","90","","14965","","","","","","","","","","","","","5","F d -3 m :2","-F 4vw 2vw 3","227","","Na54.91 (Al56 Si136 O384) (H2 O)18.62","","- Al56 H37.24 Na54.91 O402.62 Si136 -","- Al56.0064 Na54.912 O402.624 Si135.994 -","- Al56.0064 Na54.912 O402.624 Si135.994 -","1","0.00520833","","Kirschhock, C.E.A.; Hunger, B.; Martens, J.; Jacobs, P.A.","Localisation of residual water in alkali-metal cation-exchanged X and Y type zeolites","J. Phys. Chem. B","2000","104","","439","448","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521412","24.6736","","24.6736","","24.6736","","90","","90","","90","","15021","","","","","","","","","","","","","6","F d -3 m :2","-F 4vw 2vw 3","227","","K35.54 Na19.39 (Al56 Si136 O384) (H2 O)14.98","","- Al56 H29.96 K35.54 Na19.39 O398.98 Si136 -","- Al56.0064 K35.536 Na19.392 O398.976 Si135.994 -","- Al56.0064 K35.536 Na19.392 O398.976 Si135.994 -","1","0.00520833","","Kirschhock, C.E.A.; Hunger, B.; Martens, J.; Jacobs, P.A.","Localisation of residual water in alkali-metal cation-exchanged X and Y type zeolites","J. Phys. Chem. B","2000","104","","439","448","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521413","24.78609","","24.78609","","24.78609","","90","","90","","90","","15227.3","","","","","","","","","","","","","6","F d -3 m :2","-F 4vw 2vw 3","227","","Rb27.74 Na27.6 (Al56 Si136 O384) (H2 O)4.32","","- Al56 H8.64 Na27.6 O388.32 Rb27.74 Si136 -","- Al56.0064 Na27.6 O388.32 Rb27.744 Si135.994 -","- Al56.0064 Na27.6 O388.32 Rb27.744 Si135.994 -","1","0.00520833","","Kirschhock, C.E.A.; Jacobs, P.A.; Martens, J.; Hunger, B.","Localisation of residual water in alkali-metal cation-exchanged X and Y type zeolites","J. Phys. Chem. B","2000","104","","439","448","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521414","24.70599","","24.70599","","24.70599","","90","","90","","90","","15080.2","","","","","","","","","","","","","6","F d -3 m :2","-F 4vw 2vw 3","227","","Cs24.16 Na31.73 (Al56 Si136 O384) (H2 O)6.94","","- Al56 Cs24.16 H13.88 Na31.73 O390.94 Si136 -","- Al56.0064 Cs24.16 Na31.728 O390.944 Si135.994 -","- Al56.0064 Cs24.16 Na31.728 O390.944 Si135.994 -","1","0.00520833","","Kirschhock, C.E.A.; Jacobs, P.A.; Hunger, B.; Martens, J.","Localisation of residual water in alkali-metal cation-exchanged X and Y type zeolites","J. Phys. Chem. B","2000","104","","439","448","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521487","9.1189","","9.1189","","9.1189","","90","","90","","90","","758.276","","","","","","","","","","","","","4","P -4 3 n","P -4n 2 3","218","","Ag6 (Al Si O4)6","","- Ag6 Al6 O24 Si6 -","- Ag6 Al6 O24 Si6 -","- Ag6 Al6 O24 Si6 -","1","0.0416667","","Latturner, S.E.; Sachleben, J.; Iversen, B.B.; Hanson, J.C.; Stucky, G.D.","Covalent guest-framework interactions in heavy metal sodalites: structure and properties of thallium and silver sodalite","J. Phys. Chem. B","1999","103","","7135","7144","","","","","","","","","","","","","","","","","","","","","","has coordinates","141698","2020-10-21","18:00:00",""
"1521488","8.9653","","8.9653","","8.9653","","90","","90","","90","","720.6","","","","","","","","","","","","","4","P -4 3 n","P -4n 2 3","218","","Tl6 (Al Si O4)6","","- Al6 O24 Si6 Tl6 -","- Al6 O24 Si6 Tl6 -","- Al6 O24 Si6 Tl6 -","1","0.0416667","","Latturner, S.E.; Sachleben, J.; Iversen, B.B.; Stucky, G.D.; Hanson, J.C.","Covalent guest-framework interactions in heavy metal sodalites: structure and properties of thallium and silver sodalite","J. Phys. Chem. B","1999","103","","7135","7144","","","","","","","","","","","","","","","","","","","","","","has coordinates","141699","2020-10-21","18:00:00",""
"1521494","25.2","","25.2","","25.2","","90","","90","","90","","16003","","","","","","","","","","","","","4","F d -3 :2","-F 2uv 2vw 3","203","","Rb140 (Al92 Si100 O384)","","- Al92 O384 Rb140 Si100 -","- Al91.9968 O384 Rb140 Si100.003 -","- Al91.9968 O384 Rb140 Si100.003 -","1","0.0104167","","Lee, S.H.; Seff, K.; Kim, Y.","A cationic rubidium continuum in zeolite X","J. Phys. Chem. B","2000","104","","11162","11167","","","","","","","","","","","","","","","","","","","","","","has coordinates","141705","2020-10-21","18:00:00",""
"1521495","24.982","","24.982","","24.982","","90","","90","","90","","15591.3","","","","","","","","","","","","","6","F d -3 :2","-F 2uv 2vw 3","203","","Pd14 (O H Pd O Pd O H)8 Na32 (Al92 Si100 O384)","","- Al92 H16 Na32 O408 Pd30 Si100 -","- Al91.9968 Na32 O408 Pd30.0032 Si100.003 -","- Al91.9968 Na32 O408 Pd30.0032 Si100.003 -","1","0.0104167","","Lee, S.H.; Kim, Y.; Seff, K.","Crystal structure of partially Pd(2+)-exchanged zeolite X dehydrated in oxygen at 400 C. Formation of linear Pd2 O3 clusters proposed to be (H O) - Pd(IV) - O - Pd(IV) - (O H) in (Pd(2+))14 (HO Pd O Pd O H)(4+)8 (Na(+))32 - Si100 Al92 O384","J. Phys. Chem. B","2000","104","","2490","2494","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521690","20.00449","","19.9229","","13.3929","","90","","90","","90","","5337.71","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Cs5.32 (Al5.8 Si90.2 O192)","","- Al5.8 Cs5.32 O192 Si90.2 -","- Al5.8008 Cs5.316 O192 Si90.1992 -","- Al5.8008 Cs5.316 O192 Si90.1992 -","1","0.125","","Olson, D.H.; Khosrovani, N.; Toby, B.H.; Peters, A.W.","Crystal structure of dehydrated Cs ZSM-5 (5.8 Al): evidence for nonrandom aluminium distribution","J. Phys. Chem. B","2000","104","","4844","4848","","","","","","","","","","","","","","","","","","","","","","has coordinates","141903","2020-10-21","18:00:00",""
"1521723","24.999","","24.999","","24.999","","90","","90","","90","","15623.1","","","","","","","","","","","","","5","F d -3 m :2","-F 4vw 2vw 3","227","","La38 Al92 Si100 O384 (O H)22 (H2 O)61.9","","- Al92 H145.8 La38 O467.9 Si100 -","- Al92.0064 La38 O467.904 Si99.9936 -","- Al92.0064 La38 O467.904 Si99.9936 -","1","0.00520833","","Park, H.S.; Seff, K.","Crystal structures of fully La(3+)-exchanged zeolite X: an intrazeolitic La2 O3 continuum, hexagonal planar and trigonally monocapped trigonal prismatic coordination","J. Phys. Chem. B","2000","104","","2224","2236","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521724","25.059","","25.059","","25.059","","90","","90","","90","","15735.9","","","","","","","","","","","","","5","F d -3 m :2","-F 4vw 2vw 3","227","","La37.63 (H3 O)37.7 Al92 Si100 O384 (O H)58.59 (H2 O)41.31","","- Al92 H254.31 La37.63 O521.6 Si100 -","- Al92.0064 La37.64 O521.674 Si99.9936 -","- Al92.0064 La37.64 O521.674 Si99.9936 -","1","0.00520833","","Park, H.S.; Seff, K.","Crystal structures of fully La(3+)-exchanged zeolite X: an intrazeolitic La2 O3 continuum, hexagonal planar and trigonally monocapped trigonal prismatic coordination","J. Phys. Chem. B","2000","104","","2224","2236","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521726","25.154","","25.154","","25.154","","90","","90","","90","","15915.5","","","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","La33.1 (H3 O)16 Al92 Si100 O384 (O H)23.3 (H2 O)143.9","","- Al92 H359.1 La33.1 O567.2 Si100 -","- Al91.9968 La33.1008 O567.136 Si100.003 -","- Al91.9968 La33.1008 O567.136 Si100.003 -","1","0.0104167","","Park, H.S.; Seff, K.","Crystal structures of fully La(3+)-exchanged zeolite X: an intrazeolitic La2 O3 continuum, hexagonal planar and trigonally monocapped trigonal prismatic coordination","J. Phys. Chem. B","2000","104","","2224","2236","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521759","25.08","","25.08","","25.08","","90","","90","","90","","15775.5","","","","","","","","","","","","","6","F d -3 m :2","-F 4vw 2vw 3","227","","Na0.99 Ba46.32 Si98.37 Al93.63 O384 (D2 O)51.296","","- Al93.63 Ba46.32 D102.592 Na0.99 O435.296 Si98.37 -","- Al93.6384 Ba46.32 D102.586 Na0.992 O435.296 Si98.3616 -","- Al93.6384 Ba46.32 D102.586 Na0.992 O435.296 Si98.3616 -","1","0.00520833","","Pichon, C.; Methivier, A.; Simonot-Grange, M.H.; Baerlocher, C.","Location of water and xylene molecules adsorbed on prehydrated zeolite BaX. A low-temperature neutron powder diffraction study","J. Phys. Chem. B","1999","103","","10197","10203","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521761","25.15","","25.15","","25.15","","90","","90","","90","","15907.9","","","","","","","","","","","","","7","F d -3 m :2","-F 4vw 2vw 3","227","","Na1.50 Ba43.31 Si103.88 Al88.12 O384 (D2 O)53.76 (C8 D10)26.304","","- C210.432 Al88.12 Ba43.31 D370.56 Na1.5 O437.76 Si103.88 -","- C210.432 Al88.128 Ba43.312 D370.56 Na1.504 O437.76 Si103.872 -","- C210.432 Al88.128 Ba43.312 D370.56 Na1.504 O437.76 Si103.872 -","1","0.00520833","","Pichon, C.; Methivier, A.; Baerlocher, C.; Simonot-Grange, M.H.","Location of water and xylene molecules adsorbed on prehydrated zeolite BaX. A low-temperature neutron powder diffraction study","J. Phys. Chem. B","1999","103","","10197","10203","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521763","25.12","","25.12","","25.12","","90","","90","","90","","15851.1","","","","","","","","","","","","","7","F d -3 m :2","-F 4vw 2vw 3","227","","Na1.09 Ba43.62 Si103.67 Al88.33 O384 (D2 O)48.32 (C8 D10)21.696","","- C173.568 Al88.33 Ba43.62 D313.6 Na1.09 O432.32 Si103.67 -","- C173.568 Al88.3392 Ba43.616 D313.594 Na1.088 O432.32 Si103.661 -","- C173.568 Al88.3392 Ba43.616 D313.594 Na1.088 O432.32 Si103.661 -","1","0.00520833","","Pichon, C.; Methivier, A.; Simonot-Grange, M.H.; Baerlocher, C.","Location of water and xylene molecules adsorbed on prehydrated zeolite BaX. A low-temperature neutron powder diffraction study","J. Phys. Chem. B","1999","103","","10197","10203","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1522058","9.026","","9.338","","9.508","","95.1","","104.1","","96.6","","766.381","","","","","","","","","","","","","4","P 1","P 1","1","","Al (P O4) (H2 O)2","","- Al H4 O6 P -","- Al O6 P -","- Al6 O36 P6 -","6","6","","Tuel, A.; Baerlocher, C.; Meden, A.; Caldarelli, S.; McCusker, L.B.; Kaucic, V.; Ristic, A.; Rajic, N.; Mali, G.","NMR characterization and Rietveld refinement of the structure of rehydrated (Al P O4)-34","J. Phys. Chem. B","2000","104","","5697","5705","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1522328","24.895","","24.895","","24.895","","90","","90","","90","","15429","","","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","Cd46 (Si100 Al92 O384) Zn20","","- Al92 Cd46 O384 Si100 Zn20 -","- Al91.9968 Cd45.9968 O384 Si100.003 Zn20 -","- Al91.9968 Cd45.9968 O384 Si100.003 Zn20 -","1","0.0104167","","Zhen, S.-Y.; Seff, K.","Crystal structure of a zinc sorption complex of Cd(2+)-exchanged zeolite X containing tetrahedral Cd(2+)4 (mue3-Zn(0) Cd(2+) Zn(0))4 clusters","J. Phys. Chem. B","1999","103","","6493","6497","","","","","","","","","","","","","","","","","","","","","","has coordinates","142550","2020-10-21","18:00:00",""
"1522336","25.05229","","25.05229","","25.05229","","90","","90","","90","","15723.2","","","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","Na54 (D3 O)42 (Si96 Al96 O384) (D2 O)80","","- Al96 D53.3952 Na36.704 O453.093 Si96 -","- Al96 D53.3952 Na36.704 O453.093 Si96 -","- Al96 D53.3952 Na36.704 O453.093 Si96 -","1","0.0104167","","Zhu, L.; Seff, K.; von Dreele, R.B.; Olson, D.H.; Cohen, B.J.","Hydronium ions in zeolites. 1. Structures of partially and fully dehydrated Na, (H3 O)-X by X-ray and neutron diffraction","J. Phys. Chem. B","1999","103","","10365","10372","","","","","","","","","","","","","","","","","","","","","","has coordinates","142558","2020-10-21","18:00:00",""
"1522338","25.083","","25.083","","25.083","","90","","90","","90","","15781.1","","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","K90.1 (Al92 Si100 O384)","","- Al92 K90.1 O384 Si100 -","- Al92.0064 K90.0992 O384 Si99.9936 -","- Al92.0064 K90.0992 O384 Si99.9936 -","1","0.00520833","","Zhu, L.; Seff, K.","Cation crowding in zeolites. Reinvestigation of the crystal structure of dehydrated potassium-exchanged zeolite X","J. Phys. Chem. B","2000","104","","8946","8951","","","","","","","","","","","","","","","","","","","","","","has coordinates","142560","2020-10-21","18:00:00",""
"1525794","5.4091","","32.785","","5.4428","","90","","90","","90","","965.212","","","","","","","","","","","","","4","A b a 2","A 2 -2ab","41","","Li2 Bi4 Ti3 O12","","- Bi4 Li2 O12 Ti3 -","- Bi4 Li2 O12 Ti3 -","- Bi16 Li8 O48 Ti12 -","4","","","Choy, J.-H.; Chung, I.; Kim, J.-Y.","Neutron diffraction and X-ray absorption spectroscopic analyses for lithiated Aurivillius-type layered perovskite oxide, Li2 Bi4 Ti3 O12","J. Phys. Chem. B","2001","105","","7908","7912","","","","","","","","","","","","","","","","","","","","","","has coordinates","146849","2020-10-21","18:00:00",""
"1526320","20.1381","","19.936","","13.4169","","90","","90","","90","","5386.52","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","Si0.9717 O2","","- O2 Si0.9717 -","- O2 Si0.971667 -","- O192 Si93.28 -","96","12","","Henry, P.F.; Weller, M.T.; Wilson, C.C.","Structural investigation of TS-1: determination of the true nonrandom titanium framework substitution and silicon vacancy distribution from powder neutron diffraction studies using isotopes","J. Phys. Chem. B","2001","105","","7452","7458","","","","","","","","","","","","","","","","","","","","","","has coordinates","147472","2020-10-21","18:00:00",""
"1526322","20.1403","","19.9439","","13.4177","","90","","90","","90","","5389.57","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","(Ti0.0167 Si0.9483) O2","","- O2 Si0.9483 Ti0.0167 -","- O2 Si0.948333 Ti0.0166667 -","- O192 Si91.04 Ti1.6 -","96","12","","Henry, P.F.; Weller, M.T.; Wilson, C.C.","Structural investigation of TS-1: determination of the true nonrandom titanium framework substitution and silicon vacancy distribution from powder neutron diffraction studies using isotopes","J. Phys. Chem. B","2001","105","","7452","7458","","","","","","","","","","","","","","","","","","","","","","has coordinates","147474","2020-10-21","18:00:00",""
"1526401","12.948","","12.483","","8.639","","90","","95.76","","90","","1389.27","","","","","","","","","","","","","6","C 1 c 1","C -2yc","9","","(Al P O4)3 ((C H3)2 C O N H) (H2 O)","","- C3 H9 Al3 N O14 P3 -","- C3 H9 Al3 N O14 P3 -","- C12 H36 Al12 N4 O56 P12 -","4","1","","Roux, M.T.; Paillaud, J.L.; Marichal, C.; Fernandez, C.; Baerlocher, C.; Chezeau, J.M.","Structural investigation by multinuclear solid state NMR and X-ray diffraction of as-synthesized, dehydrated, and calcined Al P O4 - SOD","J. Phys. Chem. B","2001","105","","9083","9092","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1526862","11.893","","11.893","","11.893","","90","","90","","90","","1682.19","","","","","","","","","","","","","2","P m -3 n","-P 4n 2 3","223","","(C O2)7.42 (D2 O)46","","- C6.1912 O60.8416 -","- C7.42 O60.8416 -","- C7.42 O60.8416 -","1","0.0208333","","Udachin, K.A.; Ratcliffe, C.I.; Ripmeester, J.A.","Structure, composition, and thermal expansion of C O2 hydrate from single crystal X-ray diffraction measurements","J. Phys. Chem. B","2001","105","","4200","4204","","","","","","","","","","","","","","","","","","","","","","has coordinates","148118","2020-10-21","18:00:00",""
"1528316","8.4983","","8.4983","","8.4983","","90","","90","","90","","613.757","","","","","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","Mn Fe2 O4","","- Fe2 Mn O4 -","- Fe2 Mn O4 -","- Fe16 Mn8 O32 -","8","0.0416667","","Antic, B.; Kremenovic, A.; Stoiljkovic, M.; Nikolic, A.S.","Cation distribution and size-strain microstructure analysis in ultrafine Zn-Mn Ferrites obtained from acetylacetonato complexes","J. Phys. Chem. B","2004","108","","12646","12651","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1528317","8.43813","","8.43813","","8.43813","","90","","90","","90","","600.812","","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","Zn0.41 Mn0.50 Fe1.83 O4","","- Fe1.83 Mn0.5 O4 Zn0.41 -","- Fe1.83 Mn0.499 O4 Zn0.41 -","- Fe14.64 Mn3.992 O32 Zn3.28 -","8","0.0416667","","Antic, B.; Kremenovic, A.; Nikolic, A.S.; Stoiljkovic, M.","Cation distribution and size-strain microstructure analysis in ultrafine Zn-Mn Ferrites obtained from acetylacetonato complexes","J. Phys. Chem. B","2004","108","","12646","12651","","","","","","","","","","","","","","","","","","","","","","has coordinates","150348","2020-10-21","18:00:00",""
"1528318","8.4748","","8.4748","","8.4748","","90","","90","","90","","608.679","","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","Zn0.18 Mn0.67 Fe1.85 O4","","- Fe1.85 Mn0.67 O4 Zn0.18 -","- Fe1.854 Mn0.675 O4 Zn0.183 -","- Fe14.832 Mn5.4 O32 Zn1.464 -","8","0.0416667","","Antic, B.; Nikolic, A.S.; Kremenovic, A.; Stoiljkovic, M.","Cation distribution and size-strain microstructure analysis in ultrafine Zn-Mn Ferrites obtained from acetylacetonato complexes","J. Phys. Chem. B","2004","108","","12646","12651","","","","","","","","","","","","","","","","","","","","","","has coordinates","150349","2020-10-21","18:00:00",""
"1528391","5.6314","","8.6226","","6.2439","","90","","90","","90","","303.187","","","","","","","","","","","","","4","C m c m","-C 2c 2","63","","Li Mg (V O4)","","- Li Mg O4 V -","- Li Mg O4 V -","- Li4 Mg4 O16 V4 -","4","0.25","","Capsoni, D.; Galinetto, P.; Bini, M.; Mustarelli, P.; Belotti, F.; Massarotti, V.","Cation distribution in Li Mg V O4 and Li Zn V O4: structural and spectroscopic study","J. Phys. Chem. B","2006","110","","5409","5415","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1528392","14.1857","","14.1857","","9.4879","","90","","90","","120","","1653.49","","","","","","","","","","","","","4","R -3 :H","-R 3","148","","Li Zn V O4","","- Li1.048 O4 V0.974 Zn0.982 -","- Li1.048 O4 V0.974 Zn0.982 -","- Li18.864 O72 V17.532 Zn17.676 -","18","1","","Capsoni, D.; Bini, M.; Massarotti, V.; Mustarelli, P.; Belotti, F.; Galinetto, P.","Cation distribution in Li Mg V O4 and Li Zn V O4: structural and spectroscopic study","J. Phys. Chem. B","2006","110","","5409","5415","","","","","","","","","","","","","","","","","","","","","","has coordinates","150555","2020-10-21","18:00:00",""
"1528557","6.538","","7.756","","9.131","","96.17","","107.23","","101.4","","426.647","","","","","","","","","","","","","3","P -1","-P 1","2","","Al V O4","","- Al O4 V -","- Al O4 V -","- Al6 O24 V6 -","6","3","","Hansen, M.R.; Madsen, G.K.H.; Jakobsen, H.J.; Skibsted, J.","Evaluation of 27.Al and 51.V electric field gradients and the crystal structure for aluminum orthovanadate (Al V O4) by density functional theory calculations","J. Phys. Chem. B","2006","110","","5975","5983","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1528829","15.78","","15.78","","15.78","","90","","90","","90","","3929.35","","","","","","","","","","","","","2","P a -3","-P 2ac 2ab 3","205","","Ce C82","","- C82 Ce -","- C82.0164 Ce -","- C328.066 Ce4 -","4","0.166667","","Rikiishi, Y.; Kubozono, Y.; Hosokawa, T.; Takabayashi, Y.; Fujiwara, A.; Shibata, K.; Haruyama, Y.; Iwasa, Y.; Kobayashi, S.; Mori, S.","Structural and electronic characterizations of two isomers of Ce@C82","J. Phys. Chem. B","2004","108","","7580","7585","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1529027","10.43638","","15.01832","","8.85531","","90","","105.739","","90","","1335.92","","","","","","","","","","","","","4","C 1 m 1","C -2y","8","","Si6 O12 (C3 D6)0.45","","- C1.35 D2.7 O12 Si6 -","- C1.35 D2.7 O12 Si6 -","- C5.4 D10.8 O48 Si24 -","4","1","","Yang, X.; Toby, B.H.; Camblor, M.A.; Lee, Y.; Olson, D.H.","Propene adsorption sites in zeolite ITQ-12: a combined synchrotron x-ray and neutron diffraction study","J. Phys. Chem. B","2005","109","","7894","7899","","","","","","","","","","","","","","","","","","","","","","has coordinates","151947","2020-10-21","18:00:00",""
"1531065","17.983","","17.966","","14.625","","90","","114.31","","90","","4306.12","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Ca8.66 (Al17.32 Si46.68 O128) (H2 O)37.12","","- Al17.32 Ca5.376 O165.12 Si46.68 -","- Al17.32 Ca5.376 O165.12 Si46.68 -","- Al17.32 Ca5.376 O165.12 Si46.68 -","1","0.125","","Alberti, A.; Cruciani, G.; Galli, E.; Merlino, S.; Millini, R.; Quartieri, S.; Zanardi, S.; Vezzalini, G.","Crystal structure of tetragonal and monoclinic polytypes of tschernichite, the natural counterpart of synthetic zeolite beta","J. Phys. Chem. B","2002","106","","10277","10284","","","","","","","","","","","","","","","","","","","","","","has coordinates","156385","2020-10-21","18:00:00",""
"1531066","12.634","","12.634","","26.608","","90","","90","","90","","4247.12","","","","","","","","","","","","","6","P 41 2 2","P 4w 2c","91","","Ca4.84 Mg0.64 (Al10.96 Si53.04 O128) (H2 O)33.36","","- Al10.96 Ca4.84 H66.72 Mg0.64 O161.36 Si53.04 -","- Al10.96 Ca4 Mg0.64 O161.36 Si53.04 -","- Al10.96 Ca4 Mg0.64 O161.36 Si53.04 -","1","0.125","","Alberti, A.; Zanardi, S.; Cruciani, G.; Galli, E.; Quartieri, S.; Vezzalini, G.; Merlino, S.; Millini, R.","Crystal structure of tetragonal and monoclinic polytypes of tschernichite, the natural counterpart of synthetic zeolite beta","J. Phys. Chem. B","2002","106","","10277","10284","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1531181","24.953","","24.953","","24.953","","90","","90","","90","","15537","","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","Cd68 (Al92 Si100 O384)","","- Al92 Cd68 O384 Si100 -","- Al92.0064 Cd68.0032 O384 Si99.9936 -","- Al92.0064 Cd68.0032 O384 Si99.9936 -","1","0.00520833","","Choi, E.Y.; Lee, S.H.; Han, Y.W.; Kim, Y.; Seff, K.","Crystal structure of a cadmium sorption complex of dehydrated fully Cd(2+)-exchanged zeolite X containing Cd(2+), Cd(+) and Cd(0)","J. Phys. Chem. B","2002","106","","7569","7573","","","","","","","","","","","","","","","","","","","","","","has coordinates","156531","2020-10-21","18:00:00",""
"1531407","12.083","","12.083","","12.083","","90","","90","","90","","1764.1","","","","","","","","","","","","","6","P m -3 m","-P 4 2 3","221","","(In9.5 H0.5) (Si12 Al12 O48) (In S H)0.5 (H2 S)2.5","","- Al12 H6 In10 O48 S3 Si12 -","- Al12 In10 O48 S2.9982 Si12 -","- Al12 In10 O48 S2.9982 Si12 -","1","0.0208333","","Heo, N.-H.; Chun, C.W.; Park, M.; Li, S.-L.; Lim, W.T.; Park, J.S.; Zhou, L.-P.","Reaction of fully indium-exchanged zeolite A with hydrogen sulfide.Crystal structures of indium-exchanged zeolite A containingIn2 S, In S H, sorbed H2 S and (In5)(7+)","J. Phys. Chem. B","2002","106","","4578","4587","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1531410","12.076","","12.076","","12.076","","90","","90","","90","","1761.04","","","","","","","","","","","","","6","P m -3 m","-P 4 2 3","221","","(In8.4 H1.2) (Si12 Al12 O48) (In2 S)0.6 (H2 S)2","","- Al12 H5.2 In9.6 O48 S2.6 Si12 -","- Al12 In9.6 O48 S2.5986 Si12 -","- Al12 In9.6 O48 S2.5986 Si12 -","1","0.0208333","","Heo, N.-H.; Park, M.; Chun, C.W.; Lim, W.T.; Park, J.S.; Li, S.-L.; Zhou, L.-P.","Reaction of fully indium-exchanged zeolite A with hydrogen sulfide.Crystal structures of indium-exchanged zeolite A containing In2 S, In S H, sorbed H2 S and (In5)(7+)","J. Phys. Chem. B","2002","106","","4578","4587","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1531413","12.094","","12.094","","12.094","","90","","90","","90","","1768.93","","","","","","","","","","","","","6","P m -3 m","-P 4 2 3","221","","(In9.8 H0.4) (Si12 Al12 O48) (In S H)0.4 (H2 S)","","- Al12 H2.8 In10.2 O48 S1.4 Si12 -","- Al12 In10.1992 O48 S1.401 Si12 -","- Al12 In10.1992 O48 S1.401 Si12 -","1","0.0208333","","Heo, N.-H.; Lim, W.T.; Chun, C.W.; Zhou, L.-P.; Park, J.S.; Park, M.; Li, S.-L.","Reaction of fully indium-exchanged zeolite A with hydrogen sulfide. Crystal structures of indium-exchanged zeolite A containing In2 S, In S H, sorbed H2 S and (In5)(7+)","J. Phys. Chem. B","2002","106","","4578","4587","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1531416","12.094","","12.094","","12.094","","90","","90","","90","","1768.93","","","","","","","","","","","","","6","P m -3 m","-P 4 2 3","221","","In10.2 (Si12 Al12 O48) (H2 S)0.8","","- Al12 H1.6 In10.2 O48 S0.8 Si12 -","- Al12 In10.1984 O48 S0.8016 Si12 -","- Al12 In10.1984 O48 S0.8016 Si12 -","1","0.0208333","","Heo, N.-H.; Chun, C.W.; Park, J.S.; Zhou, L.-P.; Park, M.; Lim, W.T.; Li, S.-L.","Reaction of fully indium-exchanged zeolite A with hydrogen sulfide. Crystal structures of indium-exchanged zeolite A containing In2 S, In S H, sorbed H2 S and (In5)(7+)","J. Phys. Chem. B","2002","106","","4578","4587","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1531991","9.442","","9.442","","9.442","","94.65","","94.65","","94.65","","832.974","","","","","","","","","","","","","3","R -3 :R","-P 3*","148","","Al (P O4)","","- Al O4 P -","- Al O4 P -","- Al6 O24 P6 -","6","1","","Poulet, G.; Tuel, A.; Sautet, P.","Structure of hydrated microporous aluminophosphates: static and molecular dynamics approaches of (Al P O4)-34 from first principles calculations","J. Phys. Chem. B","2002","106","","8599","8608","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1531993","9.1851","","9.464","","9.5281","","94.511","","102.89","","95.751","","798.953","","","","","","","","","","","","","4","P 1","P 1","1","","Al (P O4) (H2 O)2","","- Al H4 O6 P -","- Al O6 P -","- Al6 O36 P6 -","6","6","","Poulet, G.; Sautet, P.; Tuel, A.","Structure of hydrated microporous aluminophosphates: static and molecular dynamics approaches of (Al P O4)-34 from first principlescalculations","J. Phys. Chem. B","2002","106","","8599","8608","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1532662","19.061","","14.163","","7.493","","90","","90","","90","","2022.82","","","","","","","","","","","","","4","I m m m","-I 2 2","71","","Co1.8 Na0.2 (Al3.8 Si32.2 O72) (H2 O)18","","- Al3.8016 Co1.672 O88.236 Si32.1984 -","- Al3.8016 Co1.672 O88.236 Si32.1984 -","- Al3.8016 Co1.672 O88.236 Si32.1984 -","1","0.0625","","Dalconi, M.C.; Alberti, A.; Cruciani, G.","Cation migration and structural modification of Co-exchanged ferrierite upon heating: a time-resolved X-ray powder diffraction study","J. Phys. Chem. B","2003","107","","12973","12980","","","","","","","","","","","","","","","","","","","","","","has coordinates","158617","2020-10-21","18:00:00",""
"1532666","18.878","","14.136","","7.476","","90","","90","","90","","1995.04","","","","","","","","","","","","","6","I m m m","-I 2 2","71","","Co1.8 Na0.2 (Al3.8 Si32.2 O72) (H2 O)3.73","","- Al3.8 Co1.8 H7.46 Na0.2 O75.73 Si32.2 -","- Al3.8016 Co1.55 O75.728 Si32.1984 -","- Al3.8016 Co1.55 O75.728 Si32.1984 -","1","0.0625","","Dalconi, M.C.; Cruciani, G.; Alberti, A.","Cation migration and structural modification of Co-exchanged ferrierite upon heating: a time-resolved X-ray powder diffraction study","J. Phys. Chem. B","2003","107","","12973","12980","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1532669","18.819","","14.054","","7.467","","90","","90","","90","","1974.89","","","","","","","","","","","","","5","I m m m","-I 2 2","71","","Co1.62 Na0.61 (Al3.8 Si32.2 O72)","","- Al3.8 Co1.62 Na0.61 O72 Si32.2 -","- Al3.8016 Co1.62 Na0.608 O72.04 Si32.1984 -","- Al3.8016 Co1.62 Na0.608 O72.04 Si32.1984 -","1","0.0625","","Dalconi, M.C.; Alberti, A.; Cruciani, G.","Cation migration and structural modification of Co-exchanged ferrierite upon heating: a time-resolved X-ray powder diffraction study","J. Phys. Chem. B","2003","107","","12973","12980","","","","","","","","","","","","","","","","","","","","","","has coordinates","158624","2020-10-21","18:00:00",""
"1532903","17.4303","","17.9836","","7.4396","","90","","113.83","","90","","2133.21","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","Cs7.39 (Al6 Si30 O72) (H2 O)7.39","","- Al6 Cs7.39 H14.78 O79.39 Si30 -","- Al6 Cs7.388 O79.388 Si30 -","- Al6 Cs7.388 O79.388 Si30 -","1","0.125","","Johnson, M.; Barnes, P.; O'Connor, D.; Stephenson, R.; Owens, S.L.; Catlow, C.R.A.; Sankar, G.; Teat, S.J.; Bell, R.","Cation exchange, dehydration and calcination in clinoptilolite: in situ X-ray diffraction and computer modelling","J. Phys. Chem. B","2003","107","","942","951","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1532905","17.213","","17.616","","7.435","","90","","113.529","","90","","2067.03","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","Cs7.1 (Al6 Si30 O72)","","- Al6 Cs7.1 O72 Si30 -","- Al6 Cs7.096 O72 Si30 -","- Al6 Cs7.096 O72 Si30 -","1","0.125","","Johnson, M.; O'Connor, D.; Barnes, P.; Bell, R.; Catlow, C.R.A.; Sankar, G.; Owens, S.L.; Teat, S.J.; Stephenson, R.","Cation exchange, dehydration and calcination in clinoptilolite: in situ X-ray diffraction and computer modelling","J. Phys. Chem. B","2003","107","","942","951","","","","","","","","","","","","","","","","","","","","","","has coordinates","158916","2020-10-21","18:00:00",""
"1532907","17.17","","17.68","","7.456","","90","","113.27","","90","","2079.27","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","Cs6 (Al6 Si30 O72)","","- Al6 Cs6 O72 Si30 -","- Al6 Cs6.004 O72 Si30 -","- Al6 Cs6.004 O72 Si30 -","1","0.125","","Johnson, M.; O'Connor, D.; Barnes, P.; Owens, S.L.; Stephenson, R.; Catlow, C.R.A.; Sankar, G.; Teat, S.J.; Bell, R.","Cation exchange, dehydration and calcination in clinoptilolite: in situ X-ray diffraction and computer modelling","J. Phys. Chem. B","2003","107","","942","951","","","","","","","","","","","","","","","","","","","","","","has coordinates","158918","2020-10-21","18:00:00",""
"1532909","17.403","","18.012","","7.435","","90","","113.812","","90","","2132.2","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","Na8 (Al6 Si30 O72) (H2 O)9.04","","- Al6 H18.08 Na8 O81.04 Si30 -","- Al6 Na8 O81.036 Si30 -","- Al6 Na8 O81.036 Si30 -","1","0.125","","Johnson, M.; Catlow, C.R.A.; O'Connor, D.; Barnes, P.; Owens, S.L.; Bell, R.; Sankar, G.; Teat, S.J.; Stephenson, R.","Cation exchange, dehydration and calcination in clinoptilolite: in situ X-ray diffraction and computer modelling","J. Phys. Chem. B","2003","107","","942","951","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1532910","16.945","","16.876","","7.369","","90","","114.898","","90","","1911.42","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","Na6 (Al6 Si30 O72)","","- Al6 Na6 O72 Si30 -","- Al6 Na5.996 O72 Si30 -","- Al6 Na5.996 O72 Si30 -","1","0.125","","Johnson, M.; O'Connor, D.; Bell, R.; Barnes, P.; Catlow, C.R.A.; Sankar, G.; Owens, S.L.; Teat, S.J.; Stephenson, R.","Cation exchange, dehydration and calcination in clinoptilolite: in situ X-ray diffraction and computer modelling","J. Phys. Chem. B","2003","107","","942","951","","","","","","","","","","","","","","","","","","","","","","has coordinates","158922","2020-10-21","18:00:00",""
"1533064","9.374","","9.374","","6.8826","","90","","90","","120","","523.761","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","Ca5 (P O4)3 ((O H)0.2 F0.8)","","- Ca5 F0.4 O12.1 P3 -","- Ca5 F0.8 O12.2 P3 -","- Ca10 F1.6 O24.4 P6 -","2","0.166667","","Rodriguez-Lorenzo, L.M.; Gross, K.A.; Hart, J.N.","Structural and chemical analysis of well-crystallized hydroxyfluorapatites","J. Phys. Chem. B","2003","107","","8316","8320","","","","","","","","","","","","","","","","","","","","","","has coordinates","159148","2020-10-21","18:00:00",""
"1533645","24.861","","24.861","","24.861","","90","","90","","90","","15365.8","","","","","","","","","","","","","5","F d -3 m :2","-F 4vw 2vw 3","227","","(Cd46 Al92 Si100 O384) I89.5","","- Al92 Cd46 I89.5 O384 Si100 -","- Al92.0064 Cd46 I89.488 O384 Si99.9936 -","- Al92.0064 Cd46 I89.488 O384 Si99.9936 -","1","0.00520833","","Song Mee Kyung; Choi Eunyoung; Kim Yang; Seff, K.","Disproportionation of an element in a zeolite. II. Crystal structure of an iodine sorption complex of dehydrated fully Cd(2+)-exchanged zeolite X containing n-I5(-) as I(-) - I3(+) - I(-) and square cyclo-I4(2+)","J. Phys. Chem. B","2003","107","","10709","10714","","","","","","","","","","","","","","","","","","","","","","has coordinates","159908","2020-10-21","18:00:00",""
"1533756","24.942","","24.942","","24.942","","90","","90","","90","","15516.5","","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","In66 (Al92 Si100 O384)","","- Al92 In66 O384 Si100 -","- Al92.0064 In66 O384 Si99.9936 -","- Al92.0064 In66 O384 Si99.9936 -","1","0.00520833","","Heo Nam Ho; Park Jong Sam; Lim Woo Taik; Kim Young Joo; Seff, K.; Jung Sung Wook","Spatially ordered quantum dot array of indium nanoclusters in fully indium-exchanged zeolite X","J. Phys. Chem. B","2003","107","","1120","1128","","","","","","","","","","","","","","","","","","","","","","has coordinates","160028","2020-10-21","18:00:00",""
"1533966","18.112","","20.475","","7.523","","90","","90","","90","","2789.85","","","","","","","","","","","","","5","C m c m","-C 2c 2","63","","Na7.45 (Al7.76 Si40.24 O96) (H2 O)32","","- Al7.76 H64 Na7.45 O128 Si40.24 -","- Al7.752 Na7.4504 O128 Si40.248 -","- Al7.752 Na7.4504 O128 Si40.248 -","1","0.0625","","Kato, M.; Itabashi, K.; Matsumoto, A.; Tsutsumi, K.","Characteristics of MOR-framework zeolites synthesized in fluoride-containing media and related ordered distribution of Al atoms in the framework","J. Phys. Chem. B","2003","107","","1788","1797","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1533968","18.108","","20.428","","7.504","","90","","90","","90","","2775.81","","","","","","","","","","","","","5","C m c m","-C 2c 2","63","","Na5.33 (Al5.55 Si42.45 O96) (H2 O)32","","- Al5.55 H64 Na5.33 O128 Si42.45 -","- Al5.496 Na5.3304 O128 Si42.504 -","- Al5.496 Na5.3304 O128 Si42.504 -","1","0.0625","","Kato, M.; Itabashi, K.; Tsutsumi, K.; Matsumoto, A.","Characteristics of MOR-framework zeolites synthesized in fluoride-containing media and related ordered distribution of Al atoms in the framework","J. Phys. Chem. B","2003","107","","1788","1797","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1533970","18.108","","20.428","","7.504","","90","","90","","90","","2775.81","","","","","","","","","","","","","5","C m c m","-C 2c 2","63","","Na4.67 (Al4.96 Si43.04 O96) (H2 O)32","","- Al4.96 H64 Na4.67 O128 Si43.04 -","- Al4.96 Na4.6704 O128 Si43.04 -","- Al4.96 Na4.6704 O128 Si43.04 -","1","0.0625","","Kato, M.; Itabashi, K.; Matsumoto, A.; Tsutsumi, K.","Characteristics of MOR-framework zeolites synthesized in fluoride-containing media and related ordered distribution of Al atoms in the framework","J. Phys. Chem. B","2003","107","","1788","1797","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1534642","8.6857","","5.0521","","9.4954","","90","","90","","90","","416.668","","","","","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Al (O H)3","","- Al H3 O3 -","- Al O3 -","- Al8 O24 -","8","1","","Liu, H.; Tse, J.S.; Hu, J.; Liu, Z.; Wang, L.; Weidner, D.J.; Chen, J.; Meng, Y.; Mao, H.-K.; Haeusermann, D.","Structural Refinement of the High-Pressure Phase of Aluminium Trihydroxide: In-Situ High-Pressure Angle Dispersive Synchrotron X-ray Diffraction and Theoretical Studies","J. Phys. Chem. B","2005","109","","8857","8860","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"6000224","25.128","","25.128","","25.128","","90","","90","","90","","15866.2","","","","","","","","","","","","","5","F d -3","","","","","","- Al92 H144 Na60 O440 Si100 -","","","","","","Zhu, L.; Seff, K.; Olson, D. H.; Cohen, B. J.; von Dreele, R. B.","Hydronium ions in zeolites. 1. Structures of partially and fully dehydrated Na,H3O-X by X-ray and neutron diffraction","Journal of Physical Chemistry B","1999","103","","10365","10372","10.1021/jp991070z","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"6000225","25.101","","25.101","","25.101","","90","","90","","90","","15815.1","","","","","","","","","","","","","5","F d -3","","","","","","- Al92 H32 Na60 O384 Si100 -","","","","","","Zhu, L.; Seff, K.; Olson, D. H.; Cohen, B. J.; von Dreele, R. B.","Hydronium ions in zeolites. 1. Structures of partially and fully dehydrated Na,H3O-X by X-ray and neutron diffraction","Journal of Physical Chemistry B","1999","103","","10365","10372","10.1021/jp991070z","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"6000449","24.953","","24.953","","24.953","","90","","90","","90","","15537","","","","","","","","","","","","","6","Fd3","","","","","","- C168 H168 Al92 Ca46 O384 Si100 -","","","","","","Yeom, Y. H.; Kim, A. N.; Kim, Y.; Song, S. H.; Seff, K.","Crystal structure of a benzene sorption complex of dehydrated fully Ca2±exchanged zeolite x","Journal of Physical Chemistry B","1998","102","","6071","6077","10.1021/jp981437k","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"9009989","17.983","","17.966","","14.625","","90","","114.31","","90","","4306.12","","","","","","","","","","","","Mt. Adamson, Northern Victoria Land, Antarctica","8","C 1 2/c 1","-C 2yc","15","","","Tschernichite","- Al2.165 Ca0.592 H20 K0.023 Mg0.023 Na0.09 O20.64 Si5.835 -","- Al2.165 Ca0.592 H9.28 K0.023 Mg0.023 Na0.09 O20.64 Si5.835 -","- Al17.32 Ca4.736 H74.24 K0.184 Mg0.184 Na0.72 O165.12 Si46.68 -","8","1","","Alberti, A.; Cruciani, G.; Galli, E.; Merlino, S.; Millini, R.; Quartieri, S.; Vezzalini, G.; Zanardi, S.","Crystal structure of tetragonal and monoclinic polytypes of tschernichite, the natural counterpart of synthetic zeolite beta Sample: large crystal, monoclinic","Journal of Physical Chemistry B","2002","106","","10277","10284","10.1021/jp021222h","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:10",""
"9009990","12.634","","12.634","","26.608","","90","","90","","90","","4247.12","","","","","","","","","","","","Mt. Adamson, Northern Victoria Land, Antarctica","8","P 41 2 2","P 4w 2c","91","","","Tschernichite","- Al2.74 Ca0.89 H30 K0.11 Mg0.08 Na0.08 O40.34 Si13.26 -","- Al2.74 Ca0.89 H16.68 K0.11 Mg0.08 Na0.08 O40.34 Si13.26 -","- Al10.96 Ca3.56 H66.72 K0.44 Mg0.32 Na0.32 O161.36 Si53.04 -","4","0.5","","Alberti, A.; Cruciani, G.; Galli, E.; Merlino, S.; Millini, R.; Quartieri, S.; Vezzalini, G.; Zanardi, S.","Crystal structure of tetragonal and monoclinic polytypes of tschernichite, the natural counterpart of synthetic zeolite beta Sample: small crystal, tetragonal Note: Mg position adjusted to match reported bond lengths","Journal of Physical Chemistry B","2002","106","","10277","10284","10.1021/jp021222h","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:10",""
"9012733","17.103","","17.103","","17.103","","90","","90","","90","","5002.84","","","","7","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","Tetrahydrofuran deuterate","","","- D2 O -","- D2 O -","- D272 O136 -","136","0.708333","","Jones, C. Y.; Marshall, S. L.; Chakoumakos, B. C.; Rawn, C. J.; Ishii, Y.","Structure and thermal expansivity of tetrahydrofuran deuterate determined by neutron powder diffraction Sample: T = 7 K, host lattice Note: y(D7) corrected","Journal of Physical Chemistry B","2003","107","","6026","6031","10.1021/jp020513n","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9012734","17.109","","17.109","","17.109","","90","","90","","90","","5008.11","","","","75","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","Tetrahydrofuran deuterate","","","- D2 O -","- D2 O -","- D272 O136 -","136","0.708333","","Jones, C. Y.; Marshall, S. L.; Chakoumakos, B. C.; Rawn, C. J.; Ishii, Y.","Structure and thermal expansivity of tetrahydrofuran deuterate determined by neutron powder diffraction Sample: T = 75 K, host lattice","Journal of Physical Chemistry B","2003","107","","6026","6031","10.1021/jp020513n","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9012735","17.15","","17.15","","17.15","","90","","90","","90","","5044.2","","","","140","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","Tetrahydrofuran deuterate","","","- D2 O -","- D2 O -","- D272 O136 -","136","0.708333","","Jones, C. Y.; Marshall, S. L.; Chakoumakos, B. C.; Rawn, C. J.; Ishii, Y.","Structure and thermal expansivity of tetrahydrofuran deuterate determined by neutron powder diffraction Sample: T = 140 K, host lattice","Journal of Physical Chemistry B","2003","107","","6026","6031","10.1021/jp020513n","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9012736","17.198","","17.198","","17.198","","90","","90","","90","","5086.67","","","","205","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","Tetrahydrofuran deuterate","","","- D2 O -","- D2 O -","- D272 O136 -","136","0.708333","","Jones, C. Y.; Marshall, S. L.; Chakoumakos, B. C.; Rawn, C. J.; Ishii, Y.","Structure and thermal expansivity of tetrahydrofuran deuterate determined by neutron powder diffraction Sample: T = 205 K, host lattice","Journal of Physical Chemistry B","2003","107","","6026","6031","10.1021/jp020513n","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9012737","17.262","","17.262","","17.262","","90","","90","","90","","5143.67","","","","265","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","Tetrahydrofuran deuterate","","","- D2 O -","- D2 O -","- D272 O136 -","136","0.708333","","Jones, C. Y.; Marshall, S. L.; Chakoumakos, B. C.; Rawn, C. J.; Ishii, Y.","Structure and thermal expansivity of tetrahydrofuran deuterate determined by neutron powder diffraction Sample: T = 265 K, host lattice","Journal of Physical Chemistry B","2003","107","","6026","6031","10.1021/jp020513n","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9012738","17.103","","17.103","","17.103","","90","","90","","90","","5002.84","","","","7","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","Hydrate - tetrahydrofuran","- C0.333 H0.667 O0.083 -","- C0.33332 H0.66665 O0.08333 -","- C31.9987 H63.9984 O7.99968 -","96","0.5","","Jones, C. Y.; Marshall, S. L.; Chakoumakos, B. C.; Rawn, C. J.; Ishii, Y.","Structure and thermal expansivity of tetrahydrofuran deuterate determined by neutron powder diffraction Sample: cell T = 7 K, positions T = 5 K, guest molecule Note: occupancies of C11 and H14 switched to reproduce reported formula","Journal of Physical Chemistry B","2003","107","","6026","6031","10.1021/jp020513n","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""