Crystallography Open Database

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1520805 CIFAl95.904 H16 O416 Si104 Zn55F d -3 m :224.718; 24.718; 24.718
90; 90; 90		15102.2Bae, 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
1521146 CIFAl12 Cs3 H Na8 O48 Si12 Xe2.5P m -3 m12.245; 12.245; 12.245
90; 90; 90		1836.02Heo, 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
1521147 CIFAl12 Cs3 H Na8 O48 Si12 Xe4.5P m -3 m12.258; 12.258; 12.258
90; 90; 90		1841.87Heo, 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
1521148 CIFAl12 Cs3 H Na8 O48 Si12 Xe5.25P m -3 m12.236; 12.236; 12.236
90; 90; 90		1831.97Heo, 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
1521149 CIFAl92 In88 O384 Si100F d -3 :224.913; 24.913; 24.913
90; 90; 90		15462.4Heo, 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
1521151 CIFAl92 In87 O384 Si100F d -3 m :224.916; 24.916; 24.916
90; 90; 90		15468Heo, 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
1521158 CIFO24 Si11.691 Ti0.309P n m a20.062; 19.88; 13.387
90; 90; 90		5339.17Hijar, 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
1521407 CIFAl88 H65.28 Na87.3 O416.64 Si104F d -3 :224.94429; 24.94429; 24.94429
90; 90; 90		15520.8Kirschhock, 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
1521408 CIFAl88 H14.274 K66.56 Na21.66 O391.137 Si104F d -3 :225.10419; 25.10419; 25.10419
90; 90; 90		15821.2Kirschhock, 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
1521409 CIFAl88 Cs4.51 H69.68 Na83.75 O418.84 Si104F d -3 :225.064; 25.064; 25.064
90; 90; 90		15745.3Kirschhock, 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
1521410 CIFAl88 Cs27.49 H37.44 Na60.88 O402.72 Si104F d -3 :225.073; 25.073; 25.073
90; 90; 90		15762.3Kirschhock, 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
1521411 CIFAl56 H37.24 Na54.91 O402.62 Si136F d -3 m :224.6429; 24.6429; 24.6429
90; 90; 90		14965Kirschhock, 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
1521412 CIFAl56 H29.96 K35.54 Na19.39 O398.98 Si136F d -3 m :224.6736; 24.6736; 24.6736
90; 90; 90		15021Kirschhock, 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
1521413 CIFAl56 H8.64 Na27.6 O388.32 Rb27.74 Si136F d -3 m :224.78609; 24.78609; 24.78609
90; 90; 90		15227.3Kirschhock, 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
1521414 CIFAl56 Cs24.16 H13.88 Na31.73 O390.94 Si136F d -3 m :224.70599; 24.70599; 24.70599
90; 90; 90		15080.2Kirschhock, 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
1521487 CIFAg6 Al6 O24 Si6P -4 3 n9.1189; 9.1189; 9.1189
90; 90; 90		758.276Latturner, 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
1521488 CIFAl6 O24 Si6 Tl6P -4 3 n8.9653; 8.9653; 8.9653
90; 90; 90		720.6Latturner, 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
1521494 CIFAl92 O384 Rb140 Si100F d -3 :225.2; 25.2; 25.2
90; 90; 90		16003Lee, S.H.; Seff, K.; Kim, Y.
A cationic rubidium continuum in zeolite X
J. Phys. Chem. B, 2000, 104, 11162-11167
1521495 CIFAl92 H16 Na32 O408 Pd30 Si100F d -3 :224.982; 24.982; 24.982
90; 90; 90		15591.3Lee, 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
1521690 CIFAl5.8 Cs5.32 O192 Si90.2P n m a20.00449; 19.9229; 13.3929
90; 90; 90		5337.71Olson, 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
1521723 CIFAl92 H145.8 La38 O467.9 Si100F d -3 m :224.999; 24.999; 24.999
90; 90; 90		15623.1Park, 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
1521724 CIFAl92 H254.31 La37.63 O521.6 Si100F d -3 m :225.059; 25.059; 25.059
90; 90; 90		15735.9Park, 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
1521726 CIFAl92 H359.1 La33.1 O567.2 Si100F d -3 :225.154; 25.154; 25.154
90; 90; 90		15915.5Park, 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
1521759 CIFAl93.63 Ba46.32 D102.592 Na0.99 O435.296 Si98.37F d -3 m :225.08; 25.08; 25.08
90; 90; 90		15775.5Pichon, 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
1521761 CIFC210.432 Al88.12 Ba43.31 D370.56 Na1.5 O437.76 Si103.88F d -3 m :225.15; 25.15; 25.15
90; 90; 90		15907.9Pichon, 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
1521763 CIFC173.568 Al88.33 Ba43.62 D313.6 Na1.09 O432.32 Si103.67F d -3 m :225.12; 25.12; 25.12
90; 90; 90		15851.1Pichon, 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
1522058 CIFAl H4 O6 PP 19.026; 9.338; 9.508
95.1; 104.1; 96.6		766.381Tuel, 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
1522328 CIFAl92 Cd46 O384 Si100 Zn20F d -3 :224.895; 24.895; 24.895
90; 90; 90		15429Zhen, 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
1522336 CIFAl96 D53.3952 Na36.704 O453.093 Si96F d -3 :225.05229; 25.05229; 25.05229
90; 90; 90		15723.2Zhu, 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
1522338 CIFAl92 K90.1 O384 Si100F d -3 m :225.083; 25.083; 25.083
90; 90; 90		15781.1Zhu, 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
1525794 CIFBi4 Li2 O12 Ti3A b a 25.4091; 32.785; 5.4428
90; 90; 90		965.212Choy, 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
1526320 CIFO2 Si0.9717P n m a20.1381; 19.936; 13.4169
90; 90; 90		5386.52Henry, 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
1526322 CIFO2 Si0.9483 Ti0.0167P n m a20.1403; 19.9439; 13.4177
90; 90; 90		5389.57Henry, 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
1526401 CIFC3 H9 Al3 N O14 P3C 1 c 112.948; 12.483; 8.639
90; 95.76; 90		1389.27Roux, 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
1526862 CIFC6.1912 O60.8416P m -3 n11.893; 11.893; 11.893
90; 90; 90		1682.19Udachin, 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
1528316 CIFFe2 Mn O4F d -3 m :28.4983; 8.4983; 8.4983
90; 90; 90		613.757Antic, 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
1528317 CIFFe1.83 Mn0.5 O4 Zn0.41F d -3 m :28.43813; 8.43813; 8.43813
90; 90; 90		600.812Antic, 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
1528318 CIFFe1.85 Mn0.67 O4 Zn0.18F d -3 m :28.4748; 8.4748; 8.4748
90; 90; 90		608.679Antic, 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
1528391 CIFLi Mg O4 VC m c m5.6314; 8.6226; 6.2439
90; 90; 90		303.187Capsoni, 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
1528392 CIFLi1.048 O4 V0.974 Zn0.982R -3 :H14.1857; 14.1857; 9.4879
90; 90; 120		1653.49Capsoni, 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
1528557 CIFAl O4 VP -16.538; 7.756; 9.131
96.17; 107.23; 101.4		426.647Hansen, 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
1528829 CIFC82 CeP a -315.78; 15.78; 15.78
90; 90; 90		3929.35Rikiishi, 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
1529027 CIFC1.35 D2.7 O12 Si6C 1 m 110.43638; 15.01832; 8.85531
90; 105.739; 90		1335.92Yang, 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
1531065 CIFAl17.32 Ca5.376 O165.12 Si46.68C 1 2/c 117.983; 17.966; 14.625
90; 114.31; 90		4306.12Alberti, 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
1531066 CIFAl10.96 Ca4.84 H66.72 Mg0.64 O161.36 Si53.04P 41 2 212.634; 12.634; 26.608
90; 90; 90		4247.12Alberti, 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
1531181 CIFAl92 Cd68 O384 Si100F d -3 m :224.953; 24.953; 24.953
90; 90; 90		15537Choi, 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
1531407 CIFAl12 H6 In10 O48 S3 Si12P m -3 m12.083; 12.083; 12.083
90; 90; 90		1764.1Heo, 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
1531410 CIFAl12 H5.2 In9.6 O48 S2.6 Si12P m -3 m12.076; 12.076; 12.076
90; 90; 90		1761.04Heo, 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
1531413 CIFAl12 H2.8 In10.2 O48 S1.4 Si12P m -3 m12.094; 12.094; 12.094
90; 90; 90		1768.93Heo, 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
1531416 CIFAl12 H1.6 In10.2 O48 S0.8 Si12P m -3 m12.094; 12.094; 12.094
90; 90; 90		1768.93Heo, 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

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