Crystallography Open Database

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Searching journal of publication like 'Journal of Physical Chemistry B'

COD ID: 1520805
CIF file Formula: - Al95.904 H16 O416 Si104 Zn55 -
Comments: 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 103 (1999) 5631-5636
Space group: F d -3 m :2
Cell volume: 15102.2
Cell parameters: 24.718; 24.718; 24.718; 90; 90; 90;  

COD ID: 1521146
CIF file Formula: - Al12 Cs3 H Na8 O48 Si12 Xe2.5 -
Comments: 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 103 (1999) 1881-1889
Space group: P m -3 m
Cell volume: 1836.02
Cell parameters: 12.245; 12.245; 12.245; 90; 90; 90;  

COD ID: 1521147
CIF file Formula: - Al12 Cs3 H Na8 O48 Si12 Xe4.5 -
Comments: 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 103 (1999) 1881-1889
Space group: P m -3 m
Cell volume: 1841.87
Cell parameters: 12.258; 12.258; 12.258; 90; 90; 90;  

COD ID: 1521148
CIF file Formula: - Al12 Cs3 H Na8 O48 Si12 Xe5.25 -
Comments: 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 103 (1999) 1881-1889
Space group: P m -3 m
Cell volume: 1831.97
Cell parameters: 12.236; 12.236; 12.236; 90; 90; 90;  

COD ID: 1521149
CIF file Formula: - Al92 In88 O384 Si100 -
Comments: 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 104 (2000) 8372-8381
Space group: F d -3 :2
Cell volume: 15462.4
Cell parameters: 24.913; 24.913; 24.913; 90; 90; 90;  

COD ID: 1521151
CIF file Formula: - Al92 In87 O384 Si100 -
Comments: 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 104 (2000) 8372-8381
Space group: F d -3 m :2
Cell volume: 15468
Cell parameters: 24.916; 24.916; 24.916; 90; 90; 90;  

COD ID: 1521158
CIF file Formula: - O24 Si11.691 Ti0.309 -
Comments: 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 104 (2000) 12157-12164
Space group: P n m a
Cell volume: 5339.17
Cell parameters: 20.062; 19.88; 13.387; 90; 90; 90;  

COD ID: 1521407
CIF file Formula: - Al88 H65.28 Na87.3 O416.64 Si104 -
Comments: 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 104 (2000) 439-448
Space group: F d -3 :2
Cell volume: 15520.8
Cell parameters: 24.94429; 24.94429; 24.94429; 90; 90; 90;  

COD ID: 1521408
CIF file Formula: - Al88 H14.274 K66.56 Na21.66 O391.137 Si104 -
Comments: 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 104 (2000) 439-448
Space group: F d -3 :2
Cell volume: 15821.2
Cell parameters: 25.10419; 25.10419; 25.10419; 90; 90; 90;  

COD ID: 1521409
CIF file Formula: - Al88 Cs4.51 H69.68 Na83.75 O418.84 Si104 -
Comments: 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 104 (2000) 439-448
Space group: F d -3 :2
Cell volume: 15745.3
Cell parameters: 25.064; 25.064; 25.064; 90; 90; 90;  

COD ID: 1521410
CIF file Formula: - Al88 Cs27.49 H37.44 Na60.88 O402.72 Si104 -
Comments: 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 104 (2000) 439-448
Space group: F d -3 :2
Cell volume: 15762.3
Cell parameters: 25.073; 25.073; 25.073; 90; 90; 90;  

COD ID: 1521411
CIF file Formula: - Al56 H37.24 Na54.91 O402.62 Si136 -
Comments: 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 104 (2000) 439-448
Space group: F d -3 m :2
Cell volume: 14965
Cell parameters: 24.6429; 24.6429; 24.6429; 90; 90; 90;  

COD ID: 1521412
CIF file Formula: - Al56 H29.96 K35.54 Na19.39 O398.98 Si136 -
Comments: 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 104 (2000) 439-448
Space group: F d -3 m :2
Cell volume: 15021
Cell parameters: 24.6736; 24.6736; 24.6736; 90; 90; 90;  

COD ID: 1521413
CIF file Formula: - Al56 H8.64 Na27.6 O388.32 Rb27.74 Si136 -
Comments: 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 104 (2000) 439-448
Space group: F d -3 m :2
Cell volume: 15227.3
Cell parameters: 24.78609; 24.78609; 24.78609; 90; 90; 90;  

COD ID: 1521414
CIF file Formula: - Al56 Cs24.16 H13.88 Na31.73 O390.94 Si136 -
Comments: 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 104 (2000) 439-448
Space group: F d -3 m :2
Cell volume: 15080.2
Cell parameters: 24.70599; 24.70599; 24.70599; 90; 90; 90;  

COD ID: 1521487
CIF file Formula: - Ag6 Al6 O24 Si6 -
Comments: 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 103 (1999) 7135-7144
Space group: P -4 3 n
Cell volume: 758.276
Cell parameters: 9.1189; 9.1189; 9.1189; 90; 90; 90;  

COD ID: 1521488
CIF file Formula: - Al6 O24 Si6 Tl6 -
Comments: 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 103 (1999) 7135-7144
Space group: P -4 3 n
Cell volume: 720.6
Cell parameters: 8.9653; 8.9653; 8.9653; 90; 90; 90;  

COD ID: 1521494
CIF file Formula: - Al92 O384 Rb140 Si100 -
Comments: Lee, S.H.; Seff, K.; Kim, Y. A cationic rubidium continuum in zeolite X J. Phys. Chem. B 104 (2000) 11162-11167
Space group: F d -3 :2
Cell volume: 16003
Cell parameters: 25.2; 25.2; 25.2; 90; 90; 90;  

COD ID: 1521495
CIF file Formula: - Al92 H16 Na32 O408 Pd30 Si100 -
Comments: 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 104 (2000) 2490-2494
Space group: F d -3 :2
Cell volume: 15591.3
Cell parameters: 24.982; 24.982; 24.982; 90; 90; 90;  

COD ID: 1521690
CIF file Formula: - Al5.8 Cs5.32 O192 Si90.2 -
Comments: 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 104 (2000) 4844-4848
Space group: P n m a
Cell volume: 5337.71
Cell parameters: 20.00449; 19.9229; 13.3929; 90; 90; 90;  

COD ID: 1521723
CIF file Formula: - Al92 H145.8 La38 O467.9 Si100 -
Comments: 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 104 (2000) 2224-2236
Space group: F d -3 m :2
Cell volume: 15623.1
Cell parameters: 24.999; 24.999; 24.999; 90; 90; 90;  

COD ID: 1521724
CIF file Formula: - Al92 H254.31 La37.63 O521.6 Si100 -
Comments: 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 104 (2000) 2224-2236
Space group: F d -3 m :2
Cell volume: 15735.9
Cell parameters: 25.059; 25.059; 25.059; 90; 90; 90;  

COD ID: 1521726
CIF file Formula: - Al92 H359.1 La33.1 O567.2 Si100 -
Comments: 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 104 (2000) 2224-2236
Space group: F d -3 :2
Cell volume: 15915.5
Cell parameters: 25.154; 25.154; 25.154; 90; 90; 90;  

COD ID: 1521759
CIF file Formula: - Al93.63 Ba46.32 D102.592 Na0.99 O435.296 Si98.37 -
Comments: 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 103 (1999) 10197-10203
Space group: F d -3 m :2
Cell volume: 15775.5
Cell parameters: 25.08; 25.08; 25.08; 90; 90; 90;  

COD ID: 1521761
CIF file Formula: - C210.432 Al88.12 Ba43.31 D370.56 Na1.5 O437.76 Si103.88 -
Comments: 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 103 (1999) 10197-10203
Space group: F d -3 m :2
Cell volume: 15907.9
Cell parameters: 25.15; 25.15; 25.15; 90; 90; 90;  

COD ID: 1521763
CIF file Formula: - C173.568 Al88.33 Ba43.62 D313.6 Na1.09 O432.32 Si103.67 -
Comments: 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 103 (1999) 10197-10203
Space group: F d -3 m :2
Cell volume: 15851.1
Cell parameters: 25.12; 25.12; 25.12; 90; 90; 90;  

COD ID: 1522058
CIF file Formula: - Al H4 O6 P -
Comments: 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 104 (2000) 5697-5705
Space group: P 1
Cell volume: 766.381
Cell parameters: 9.026; 9.338; 9.508; 95.1; 104.1; 96.6;  

COD ID: 1522328
CIF file Formula: - Al92 Cd46 O384 Si100 Zn20 -
Comments: 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 103 (1999) 6493-6497
Space group: F d -3 :2
Cell volume: 15429
Cell parameters: 24.895; 24.895; 24.895; 90; 90; 90;  

COD ID: 1522336
CIF file Formula: - Al96 D53.3952 Na36.704 O453.093 Si96 -
Comments: 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 103 (1999) 10365-10372
Space group: F d -3 :2
Cell volume: 15723.2
Cell parameters: 25.05229; 25.05229; 25.05229; 90; 90; 90;  

COD ID: 1522338
CIF file Formula: - Al92 K90.1 O384 Si100 -
Comments: Zhu, L.; Seff, K. Cation crowding in zeolites. Reinvestigation of the crystal structure of dehydrated potassium-exchanged zeolite X J. Phys. Chem. B 104 (2000) 8946-8951
Space group: F d -3 m :2
Cell volume: 15781.1
Cell parameters: 25.083; 25.083; 25.083; 90; 90; 90;  

COD ID: 1525794
CIF file Formula: - Bi4 Li2 O12 Ti3 -
Comments: 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 105 (2001) 7908-7912
Space group: A b a 2
Cell volume: 965.212
Cell parameters: 5.4091; 32.785; 5.4428; 90; 90; 90;  

COD ID: 1526320
CIF file Formula: - O2 Si0.9717 -
Comments: 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 105 (2001) 7452-7458
Space group: P n m a
Cell volume: 5386.52
Cell parameters: 20.1381; 19.936; 13.4169; 90; 90; 90;  

COD ID: 1526322
CIF file Formula: - O2 Si0.9483 Ti0.0167 -
Comments: 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 105 (2001) 7452-7458
Space group: P n m a
Cell volume: 5389.57
Cell parameters: 20.1403; 19.9439; 13.4177; 90; 90; 90;  

COD ID: 1526401
CIF file Formula: - C3 H9 Al3 N O14 P3 -
Comments: 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 105 (2001) 9083-9092
Space group: C 1 c 1
Cell volume: 1389.27
Cell parameters: 12.948; 12.483; 8.639; 90; 95.76; 90;  

COD ID: 1526862
CIF file Formula: - C6.1912 O60.8416 -
Comments: 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 105 (2001) 4200-4204
Space group: P m -3 n
Cell volume: 1682.19
Cell parameters: 11.893; 11.893; 11.893; 90; 90; 90;  

COD ID: 1528316
CIF file Formula: - Fe2 Mn O4 -
Comments: 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 108 (2004) 12646-12651
Space group: F d -3 m :2
Cell volume: 613.757
Cell parameters: 8.4983; 8.4983; 8.4983; 90; 90; 90;  

COD ID: 1528317
CIF file Formula: - Fe1.83 Mn0.5 O4 Zn0.41 -
Comments: 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 108 (2004) 12646-12651
Space group: F d -3 m :2
Cell volume: 600.812
Cell parameters: 8.43813; 8.43813; 8.43813; 90; 90; 90;  

COD ID: 1528318
CIF file Formula: - Fe1.85 Mn0.67 O4 Zn0.18 -
Comments: 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 108 (2004) 12646-12651
Space group: F d -3 m :2
Cell volume: 608.679
Cell parameters: 8.4748; 8.4748; 8.4748; 90; 90; 90;  

COD ID: 1528391
CIF file Formula: - Li Mg O4 V -
Comments: 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 110 (2006) 5409-5415
Space group: C m c m
Cell volume: 303.187
Cell parameters: 5.6314; 8.6226; 6.2439; 90; 90; 90;  

COD ID: 1528392
CIF file Formula: - Li1.048 O4 V0.974 Zn0.982 -
Comments: 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 110 (2006) 5409-5415
Space group: R -3 :H
Cell volume: 1653.49
Cell parameters: 14.1857; 14.1857; 9.4879; 90; 90; 120;  

COD ID: 1528557
CIF file Formula: - Al O4 V -
Comments: 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 110 (2006) 5975-5983
Space group: P -1
Cell volume: 426.647
Cell parameters: 6.538; 7.756; 9.131; 96.17; 107.23; 101.4;  

COD ID: 1528829
CIF file Formula: - C82 Ce -
Comments: 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 108 (2004) 7580-7585
Space group: P a -3
Cell volume: 3929.35
Cell parameters: 15.78; 15.78; 15.78; 90; 90; 90;  

COD ID: 1529027
CIF file Formula: - C1.35 D2.7 O12 Si6 -
Comments: 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 109 (2005) 7894-7899
Space group: C 1 m 1
Cell volume: 1335.92
Cell parameters: 10.43638; 15.01832; 8.85531; 90; 105.739; 90;  

COD ID: 1531065
CIF file Formula: - Al17.32 Ca5.376 O165.12 Si46.68 -
Comments: 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 106 (2002) 10277-10284
Space group: C 1 2/c 1
Cell volume: 4306.12
Cell parameters: 17.983; 17.966; 14.625; 90; 114.31; 90;  

COD ID: 1531066
CIF file Formula: - Al10.96 Ca4.84 H66.72 Mg0.64 O161.36 Si53.04 -
Comments: 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 106 (2002) 10277-10284
Space group: P 41 2 2
Cell volume: 4247.12
Cell parameters: 12.634; 12.634; 26.608; 90; 90; 90;  

COD ID: 1531181
CIF file Formula: - Al92 Cd68 O384 Si100 -
Comments: 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 106 (2002) 7569-7573
Space group: F d -3 m :2
Cell volume: 15537
Cell parameters: 24.953; 24.953; 24.953; 90; 90; 90;  

COD ID: 1531407
CIF file Formula: - Al12 H6 In10 O48 S3 Si12 -
Comments: 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 106 (2002) 4578-4587
Space group: P m -3 m
Cell volume: 1764.1
Cell parameters: 12.083; 12.083; 12.083; 90; 90; 90;  

COD ID: 1531410
CIF file Formula: - Al12 H5.2 In9.6 O48 S2.6 Si12 -
Comments: 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 106 (2002) 4578-4587
Space group: P m -3 m
Cell volume: 1761.04
Cell parameters: 12.076; 12.076; 12.076; 90; 90; 90;  

COD ID: 1531413
CIF file Formula: - Al12 H2.8 In10.2 O48 S1.4 Si12 -
Comments: 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 106 (2002) 4578-4587
Space group: P m -3 m
Cell volume: 1768.93
Cell parameters: 12.094; 12.094; 12.094; 90; 90; 90;  

COD ID: 1531416
CIF file Formula: - Al12 H1.6 In10.2 O48 S0.8 Si12 -
Comments: 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 106 (2002) 4578-4587
Space group: P m -3 m
Cell volume: 1768.93
Cell parameters: 12.094; 12.094; 12.094; 90; 90; 90;  

COD ID: 1531991
CIF file Formula: - Al O4 P -
Comments: 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 106 (2002) 8599-8608
Space group: R -3 :R
Cell volume: 832.974
Cell parameters: 9.442; 9.442; 9.442; 94.65; 94.65; 94.65;  

COD ID: 1531993
CIF file Formula: - Al H4 O6 P -
Comments: 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 106 (2002) 8599-8608
Space group: P 1
Cell volume: 798.953
Cell parameters: 9.1851; 9.464; 9.5281; 94.511; 102.89; 95.751;  

COD ID: 1532662
CIF file Formula: - Al3.8016 Co1.672 O88.236 Si32.1984 -
Comments: 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 107 (2003) 12973-12980
Space group: I m m m
Cell volume: 2022.82
Cell parameters: 19.061; 14.163; 7.493; 90; 90; 90;  

COD ID: 1532666
CIF file Formula: - Al3.8 Co1.8 H7.46 Na0.2 O75.73 Si32.2 -
Comments: 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 107 (2003) 12973-12980
Space group: I m m m
Cell volume: 1995.04
Cell parameters: 18.878; 14.136; 7.476; 90; 90; 90;  

COD ID: 1532669
CIF file Formula: - Al3.8 Co1.62 Na0.61 O72 Si32.2 -
Comments: 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 107 (2003) 12973-12980
Space group: I m m m
Cell volume: 1974.89
Cell parameters: 18.819; 14.054; 7.467; 90; 90; 90;  

COD ID: 1532903
CIF file Formula: - Al6 Cs7.39 H14.78 O79.39 Si30 -
Comments: 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 107 (2003) 942-951
Space group: C 1 2/m 1
Cell volume: 2133.21
Cell parameters: 17.4303; 17.9836; 7.4396; 90; 113.83; 90;  

COD ID: 1532905
CIF file Formula: - Al6 Cs7.1 O72 Si30 -
Comments: 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 107 (2003) 942-951
Space group: C 1 2/m 1
Cell volume: 2067.03
Cell parameters: 17.213; 17.616; 7.435; 90; 113.529; 90;  

COD ID: 1532907
CIF file Formula: - Al6 Cs6 O72 Si30 -
Comments: 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 107 (2003) 942-951
Space group: C 1 2/m 1
Cell volume: 2079.27
Cell parameters: 17.17; 17.68; 7.456; 90; 113.27; 90;  

COD ID: 1532909
CIF file Formula: - Al6 H18.08 Na8 O81.04 Si30 -
Comments: 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 107 (2003) 942-951
Space group: C 1 2/m 1
Cell volume: 2132.2
Cell parameters: 17.403; 18.012; 7.435; 90; 113.812; 90;  

COD ID: 1532910
CIF file Formula: - Al6 Na6 O72 Si30 -
Comments: 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 107 (2003) 942-951
Space group: C 1 2/m 1
Cell volume: 1911.42
Cell parameters: 16.945; 16.876; 7.369; 90; 114.898; 90;  

COD ID: 1533064
CIF file Formula: - Ca5 F0.4 O12.1 P3 -
Comments: Rodriguez-Lorenzo, L.M.; Gross, K.A.; Hart, J.N. Structural and chemical analysis of well-crystallized hydroxyfluorapatites J. Phys. Chem. B 107 (2003) 8316-8320
Space group: P 63/m
Cell volume: 523.761
Cell parameters: 9.374; 9.374; 6.8826; 90; 90; 120;  

COD ID: 1533645
CIF file Formula: - Al92 Cd46 I89.5 O384 Si100 -
Comments: 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 107 (2003) 10709-10714
Space group: F d -3 m :2
Cell volume: 15365.8
Cell parameters: 24.861; 24.861; 24.861; 90; 90; 90;  

COD ID: 1533756
CIF file Formula: - Al92 In66 O384 Si100 -
Comments: 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 107 (2003) 1120-1128
Space group: F d -3 m :2
Cell volume: 15516.5
Cell parameters: 24.942; 24.942; 24.942; 90; 90; 90;  

COD ID: 1533966
CIF file Formula: - Al7.76 H64 Na7.45 O128 Si40.24 -
Comments: 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 107 (2003) 1788-1797
Space group: C m c m
Cell volume: 2789.85
Cell parameters: 18.112; 20.475; 7.523; 90; 90; 90;  

COD ID: 1533968
CIF file Formula: - Al5.55 H64 Na5.33 O128 Si42.45 -
Comments: 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 107 (2003) 1788-1797
Space group: C m c m
Cell volume: 2775.81
Cell parameters: 18.108; 20.428; 7.504; 90; 90; 90;  

COD ID: 1533970
CIF file Formula: - Al4.96 H64 Na4.67 O128 Si43.04 -
Comments: 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 107 (2003) 1788-1797
Space group: C m c m
Cell volume: 2775.81
Cell parameters: 18.108; 20.428; 7.504; 90; 90; 90;  

COD ID: 1534642
CIF file Formula: - Al H3 O3 -
Comments: 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 109 (2005) 8857-8860
Space group: P b c a
Cell volume: 416.668
Cell parameters: 8.6857; 5.0521; 9.4954; 90; 90; 90;  

COD ID: 6000224
CIF file Formula: - Al92 H144 Na60 O440 Si100 -
Comments: 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 103 (1999) 10365-10372
Space group: F d -3
Cell volume: 15866.2
Cell parameters: 25.128; 25.128; 25.128; 90; 90; 90;  

COD ID: 6000225
CIF file Formula: - Al92 H32 Na60 O384 Si100 -
Comments: 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 103 (1999) 10365-10372
Space group: F d -3
Cell volume: 15815.1
Cell parameters: 25.101; 25.101; 25.101; 90; 90; 90;  

COD ID: 6000449
CIF file Formula: - C168 H168 Al92 Ca46 O384 Si100 -
Comments: 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 102 (1998) 6071-6077
Space group: Fd3
Cell volume: 15537
Cell parameters: 24.953; 24.953; 24.953; 90; 90; 90;  

COD ID: 9009989
CIF file Formula: - Al2.165 Ca0.592 H20 K0.023 Mg0.023 Na0.09 O20.64 Si5.835 -
Comments: 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 106 (2002) 10277-10284
Space group: C 1 2/c 1
Cell volume: 4306.12
Cell parameters: 17.983; 17.966; 14.625; 90; 114.31; 90;  

COD ID: 9009990
CIF file Formula: - Al2.74 Ca0.89 H30 K0.11 Mg0.08 Na0.08 O40.34 Si13.26 -
Comments: 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 106 (2002) 10277-10284
Space group: P 41 2 2
Cell volume: 4247.12
Cell parameters: 12.634; 12.634; 26.608; 90; 90; 90;  

COD ID: 9012733
CIF file Formula: - D2 O -
Comments: 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 107 (2003) 6026-6031
Space group: F d -3 m :2
Cell volume: 5002.84
Cell parameters: 17.103; 17.103; 17.103; 90; 90; 90;  

COD ID: 9012734
CIF file Formula: - D2 O -
Comments: 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 107 (2003) 6026-6031
Space group: F d -3 m :2
Cell volume: 5008.11
Cell parameters: 17.109; 17.109; 17.109; 90; 90; 90;  

COD ID: 9012735
CIF file Formula: - D2 O -
Comments: 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 107 (2003) 6026-6031
Space group: F d -3 m :2
Cell volume: 5044.2
Cell parameters: 17.15; 17.15; 17.15; 90; 90; 90;  

COD ID: 9012736
CIF file Formula: - D2 O -
Comments: 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 107 (2003) 6026-6031
Space group: F d -3 m :2
Cell volume: 5086.67
Cell parameters: 17.198; 17.198; 17.198; 90; 90; 90;  

COD ID: 9012737
CIF file Formula: - D2 O -
Comments: 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 107 (2003) 6026-6031
Space group: F d -3 m :2
Cell volume: 5143.67
Cell parameters: 17.262; 17.262; 17.262; 90; 90; 90;  

COD ID: 9012738
CIF file Formula: - C0.333 H0.667 O0.083 -
Comments: 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 107 (2003) 6026-6031
Space group: F d -3 m :2
Cell volume: 5002.84
Cell parameters: 17.103; 17.103; 17.103; 90; 90; 90;  


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