1988-1991


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Crystal structure determination of Zr(OH)2(NO3)2.4.7H2O from X-ray powder diffraction data,
P. Benard, M. Louer & D. Louer,
J. Solid State Chem. 94 (1991) 27-35 ;
see also : P. Benard, M. Louër & D. Louër, Materials Sci. Forum 79/82 (1991) 839.
Zr(OH)2(NO3)2.4.7H2O, P-1, C1=16, Nc=48, C2=1, XC1 /
DICVOL91, PD, PART, SDP (PATT), SDP+FULLP, FULLP

The crystal structure of PbS2O3,
A.N. Christensen, R.G. Hazell, A.W. Hewat & K.P.J. O'Reilly,
Acta Scandinavica 45 (1991) 469-473.
PbS2O3, Pbca, C1=6, Nc=18, C2=1, XC1+sync+N /
FZON, ALHKL, SX, MULTAN, LINUS+EDINP, DBW3.2S

The structure of solid dichlorodifluoromethane CF2Cl2 by powder neutron duffraction,
J.K. Cockcroft & A.N. Fitch,
Z. Kristallogr. 197 (1991) 121-130.
CF2Cl2, Fdd2, C1=3, Nc=6, C2=G, N /
FZON, ......GUESSED....., MPROF

Structure determination of SrBi2O4,
T.A.M. Haemers & D.J.W. IJdo,
Mat. res. Bull. 26 (1991) 989-993.
SrBi2O4, C2/m, C1=7, Nc=14, C2= , XC12 /
?, ?, ?, ?, ?, GSAS

Structure determination of magnesium boron nitride, Mg3BN3, from X-ray powder diffraction data,
H. Hiraguchi, H. Hashizume, O. Fukunaga, A. Takenaka & M. Sakata,
J. Appl. Cryst. 24 (1991) 286-292.
Mg3BN3, P63/mmc, C1=5, Nc=2, C2=4, XC12 /
?, WPPF, PART, ? (PATT)+MULTAN (DM), ?, PFLS

The ab initio crystal structure determination of CuPt3O6 from a combination of synchrotron X-ray and neutron powder diffraction data,
J.A. Hriljac, J.B. Parise, G.H. Kwei & K. B. Schwartz,
J. Phys. Chem. Solids 52 (1991) 1273-1279.
CuPt3O6, Pn21m, C1=10, Nc=19 , C2= 2, Sync+N /
ITO, LBM, EQUI, CRYSTALS (PATT), GSAS, GSAS

Structure determination of beta-Tl3VO4 from synchrotron radiation powder diffraction data : stereochemical role of the lone pair of thallium(I),
A. Jouanneaux, O. Joubert, A.N. Fitch & M. Ganne,
Mat. Res. bull. 26 (1991) 973-982.
beta-Tl3VO4, Im2m, C1=5, Nc=7, C2=3, Sync /
TREOR, ARITB, EQUI, SHELXS (PATT), MPROF+?, MPROF

Crystal structure of Pd(NO3)2(H2O)2,
Y. Laligant, G. Ferey & A. Le Bail,
Mat. Res. Bull. 26 (1991) 269-275.
Pd(NO3)2(H2O)2, Pbca, C1=6, Nc=15, C2=1, XC12 /
TREOR, ARITB, EQUI, GUESSED, SHELX-76+ARIT1, ARIT1

BaBiO2.5, a new bismuth oxide with a layered structure,
P. Lightfoot, J.A. Hriljac, S. Pei, Y. Zheng, A.W. Mitchell, D.R. Richards, B. Dabrowski, J.D. Jorgensen & D.G. Hinks, J.
Solid State Chem. 92 (1991) 473-479.
BaBiO2.5, P21/c, C1=5, Nc=12, C2=2, Sync+N /
ITO+TREOR, PAWSYN, EQUI, SHELXS (DM), GSAS, GSAS

The crystal structure of Cr8O21 determined from powder diffraction data : thermal transformation and magnetic properties of a chromium-chromate-tetrachromate,
P. Norby, A. Norlund Christensen, H. Fjellvag & M. Nielsen,
J. Solid State Chem. 94 (1991) 281-293.
Cr8O21, P-1, C1=15, Nxyx=42, C2=12, XC1+Sync+N /
TREOR, ALLHKL, EQUI, MULTAN+XTAL (DM), XRS-82, XRS-82+EDINP

Synthesis, crystal structure, and magnetic properties of Co3(HPO4)2(OH)2 related to the mineral lazulite,
J.L. Pizarro, G. Villeneuve, P. Hagenmuller & A. Le Bail,
J. Solid State Chem. 92 (1991) 273-285.
Co3(HPO4)2(OH)2, P21/n, C1=10, Nc=27, C2=5, XC12+N /
TREOR, ARITB, EQUI, SHELX-76 (DM), SHELX-76+ARIT4, ARIT4
C- Lazulite, (Mg,Fe)Al2(OH)2(PO4)2 : structure refinement and hydrogen bonding, G. Giuseppetti & C. Tadini, N. Jb. Miner. Mh 9 (1983) 410-416.
C- Structure refinement of Co3(OH)2(PO3OH)2 and Co[PO2(OH)2]2.2H2O, H. Effenberger, Acta Cryst. C48 (1992) 2104-2107.

The structure determination and Rietveld refinement of the aluminophosphate AlPO4-18,
A. Simmen, L.B. McCusker, Ch Baerlocher & W.M. Meier,
Zeolites 11 (1991) 654-661.
Calcined AlPO4-18, C2/c, C1=18, Nc=54, C2= , XC1 /
TREOR, ALHKL, PART, SHELXS-86 (DM), DLS-76, XRS-82

Synthesis and structure of lithium cuprate Li3Cu2O4,
M.T. Weller, D.R. Lines & D.B. Currie,
J. Chem. Soc. Dalton Trans (1991) 3137-3138.
Li3Cu2O4, C2/m, C1=5, Nc=8, C2=G, XC1 /
ITO, ?, PART, GUESSED.., NO

The solid phases of deuterium sulphide by powder neutron diffraction,
J.K. Cockcroft & A.N. Fitch,
Z. Kristallogr. 193 (1990) 1-19.
D2S - III, Pbcm, C1=5, Nc=9, C2=G, N /
FZON, ?, ?, GUESSED, ?, ?

Structure determination of 5-aminovaleric acid from synchrotron powder diffraction data obtained by large radius camera,
K. Honda, M. Goto & M. Kurahashi,
Chemistry Letters (1990) 13-16.
C5H11NO2, Pna21, C1=8, Nc=23, C2=6, Sync /
ITO+TAK, ?, PART, UNICS (PATT), RIETAN+UNICS, RIETAN

Copper containing minerals: I. Cu3V2O7(OH)2.2H2O: the synthetic homologue of volborthite; crystal structure determination from X-ray and neutron data; structural correlations,
M.A. Lafontaine, A. Le Bail & G. Ferey,
J. Solid State Chem. 85 (1990) 220-227
Cu3V2O7(OH)2.2H2O, C2/m, C1=10, Nc=16, C2=3, XC12+N /
KNOWN, ARITB, EQUI, SHELX-76 (DM), SHELX-76+ARIT4, ARIT4
C- Crystal structure refinement of volborthite from Scrava Mine (Eastern Liguria, Italy), R. Basso, A. Palenzona & L. Zefiro, N. Jb. Miner. Mh. 9 (1988) 385-394.

Structure determination of beta- and gamma-BaAlF5 by X-ray and neutron powder diffraction: a model for the alpha->beta<->gamma transitions,
A. Le Bail, G. Ferey, A.M. Mercier, A. de Kozak & M. Samouel,
J. Solid State Chem. 89 (1990) 282-291.
beta-BaAlF5, P21/n , C1=14, Nc=42, C2=2, XC12+N /
KNOWN, ARITB, EQUI, SHELX-76 (DM), SHELX-76+ARIT4, DBW
gamma-BaAlF5, P21, C1=14, Nc=41, C2=2, XC12+N /
KNOWN, ARITB, EQUI, SHELX-76 (DM), SHELX-76+ARIT4, DBW

Structure determination of NiV2O6 from X-ray powder diffraction : a rutile-ramsdellite intergrowth,
A. Le Bail & M.-A. Lafontaine,
Eur. J. Solid State Inorg. Chem. 27 (1990) 671-680.
NiV2O6, P-1, C1=15, Nc=42, C2=9, XC12 /
TREOR, ARITB, EQUI, SHELX-76 (DM), SHELX-76+ARIT4, ARIT4
C- Ein neuer strukturtyp der oxovanadate MV2O6 : NiV2O6, Hk. Muller-Buschbaum und M. Kobel, Z. Anorg. Allg. Chem. 596 (1991) 23.

X-ray powder diffraction study of layer compounds. The crystal structure of alpha-Ti(HPO4)2>H2O and a proposed structure for gamma-Ti(H2PO4)(PO4).2H2O,
A. Norlund Christensen, E. Krogh Andersen, I.G. Krogh Andersen, G. Alberti, M. Nielsen & M.S. Lehmann,
Acta Chem. Scand. 44 (1990) 865-872.
gamma-Ti(H2PO4)(PO4).2H2O, P21, C1=11, Nc=32, C2=4, XC1+Sync /
FZON, ALLHKL, EQUI, MULTAN (DM), ?, EDINP

Powder X-ray crystal structure of VO2(A),
Y. Oka, T. Yao & N.Yamamoto,
J. Solid State Chem. 86 (1990) 116-124.
VO2(A), P42/nmc, C1=4, Nc=10, C2=G, XC12 /
YAO, ...Trial and error guided by the EXAFS results..., YAO
See also the more recent redetermination from single crystal data : J. Solid State Chem. 141 (1998) 594-598.

Structure determination of NaCD3 powders at 1.5 and 300K by neutron and synchrotron-radiation diffraction,
E. Weiss, S. Corbelin, J.K. Cockcroft & A.N. Fitch,
Angew. Chem., Int. Ed. Engl. 29 (1990) 650-652.
NaCD3 I222 C1=11 Nc=29 C2=5 Sync+N /
ITO, ?, ?, SHELXS (DM), ?, PROFIL

Using X-ray Powder Diffraction to Determine the Structure of VPI-5 A Molecular Sieve with the Largest Known Pores
Cyrus E. Crowder, Juan M. Garces, Mark E. Davis
Advances in X-ray Analysis Volume 32, page 507, (1989)    Note:  This volume covered the proceedings of the 37th Denver Conference on Applications of X-ray Analysis 1988)
X-ray powder diffraction data:  Siemens D-500 using Co-Ka1 radiation (quartz crystal monochromator)
Indexing:  DICVOL-1982
Based on possible space groups, known alumino-phosphate chemistry, and suspected uniaxial pore diameter of 12 Å, possible structure models were manually formulated, and subsequently optimized using DLS-76.  A comparison of the patterns computed from these models via POWD12 (Smith & Smith, 1986) confirmed that one model with an 18-ring, alternating Al-P tetrahedral topology gave an excellent match to the experimental data.

(NH4)2FeF5 : crystal structures of its alpha and beta forms,
J.L. Fourquet, A. Le Bail, H. Duroy & M.C. Moron,
Eur. J. Solid State Inorg. Chem. 26 (1989) 435-443.
alpha-(NH4)2FeF5 Pbcn C1=10 Nc=21 C2=10 XC12 /
TREOR, ARITB, EQUI, SHELX-76 (DM), SHELX-76, ARIT4

The crystal structure and ionic conductivity properties of K2ZnGe2O6,
J. Grins & P.-E. Werner,
Acta. Chem. Scand. 43 (1989) 11-14.
K2ZnGe2O6 C2221 C1=7 Nc=15 C2=1 XC1 /
TREOR, PD, PART, ? (PATT), ?, DBW3.2S

Complex palladium oxides. V. Crystal structure of LiBiPd2O4: an example of three different fourfold coordinations of cations,
Y. Laligant, A. Le Bail & G. Ferey,
J. Solid State Chem. 81 (1989) 58-64.
LiBiPd2O4, P4/nmm , C1=4, Nc=3, C2=1, XC12 /
TREOR, ARITB, EQUI, SHELX-76 (DM), SHELX-76+ARIT4, ARIT4

Structure determination of NaPbFe2F9 by X-ray powder diffraction,
A. Le Bail,
J. Solid State Chem. 83 (1989) 267-271.
NaPbFe2F9, C2/c, C1=9, Nc=14, C2=3 XC12 /
DICVOL, ARITB, EQUI, SHELX-76 (DM), SHELX-76+ARIT4, ARIT4

Structure of vanadyl hydrogenphosphate dihydrate alpha-VO(HPO4).2H2O solved from X-ray and neutron powder diffraction,
A. Le Bail, G. Ferey, P. Amoros & D. Beltran-Porter,
Eur. J. Solid State Inorg. Chem. 26 (1989) 419-426.
alpha-VO(HPO4).2H2O, P21/c, C1=14, Nc=42, C2=5, XC12+N /
DICVOL, ARITB, EQUI, SHELX-76 (DM), SHELX-76+ARIT4, ARIT4
C1- The crystal structure of metavauxite, W.H. Baur & B.R. Rao, Naturwissenschaften 54 (1967) 561.
C2- Redetermination of Monoclinic VOHPO4.2H2O, H. Worzala, T. Goetze, D. Fratzky and M. Meisel, Acta Cryst. C54 (1998) 283-285.

Crystal structure of beta-VO(HPO4).2H2O solved from X-ray powder diffraction,
A. Le Bail, G. Ferey, P. Amoros, D. Beltran-Porter & G. Villeneuve,
J. Solid State Chem. 79 (1989) 169-176.
beta-VO(HPO4).2H2O, P-1, C1=18, Nc=54, C2=12 XC12 /
TREOR, ARITB, EQUI, SHELX-76 (DM), SHELX-76+ARIT4, ARIT4
C- Synthesis and structural characterization of K(MoO2)(PO4).H2O, and its topotactic reaction to form KMoO2PO4, R. Peascoe & A. Clearfield, J. Solid State Chem. 95 (1991) 83-93.

A crystal structure determination of PbC2O4 from synchrotron X-ray and neutron powder diffraction data,
A. Norlund Christensen, D.E. Cox & M.S. Lehmann,
Acta Chem. Scand. 43 (1989) 19-25.
PbC2O4 P-1 C1=7 Nc=21 C2=1 XC1+Sync+N /
FZON, ALLHKL, EQUI, MULTAN (DM), ?, EDINP

The ab initio structure determination of Cd3(OH)5(NO3) from X-ray powder diffraction data,
J. Plevert, M. Louer & D. Louer,
J. Appl. Cryst. 22 (1989) 470-475.
Cd3(OH)5(NO3), Pmmn, C1=9 Nc=14 C2=2 XC1 /
DICVOL, PROFIT+FIT, PART, SDP (PATT), SDP+DBW, DBW

X-ray powder structure and Rietveld refinement of the monosodium-exchanged monohydrate of alpha-zirconium phosphate, Zr(NaPO4)(HPO4).H2O,
P.R. Rudolf & A. Clearfield,
Inorg. Chem. 28 (1989) 1706-1710.
Zr(NaPO4)(HPO4).H2O, P21/c, C1=13, Nc=39, C2=2, XC12 /
TREOR+ITO, MLE, PART, TEXSAN-MITHRIL (DM+PATT), DIRDIF, XRS-82

Crystal structure of A(VO2)(HPO4) (A=NH4+, K+, Rb+) solved from X-ray powder diffraction,
P. Amoros, D. Beltran-Porter, A. Le Bail, G. ferey & G. Villeneuve,
Eur. J. Solid State Inorg. Chem. 25 (1988) 599-607.
K(VO2)(HPO4), Pbca C1=9 Nc=27 C2=3 XC12 /
KNOWN, ARITB, EQUI, SHELX-76 (DM), SHELX-76, ARIT4

Ab initio structure determination of two lanthanum palladium oxides by modelling and powder diffraction methods,
J.P. Attfield,
Acta Cryst. B44 (1988) 563-568.
La2Pd2O5 P42/m C1=4 Nc=7 C2=MB XC12 /
KNOWN, BH, PART, ...MB..., CRYSTALS, NO
La4PdO7 C2/m C1=7 Nc=10 C2=MB N /
ITO, ....MB...., CRYSTALS, ?

The Solid Phases of Sulphur Hexafluoride by Powder Neutron Diffraction,
J.K. Cockcroft & A.N. Fitch,
Z. Kristallogr. 184 (1988) 123-145.
SF6 C2/m C1=8 Nc=17 C2=MM N /
?,....MM...., PROFIL

The synthesis and structure determination from powder diffraction data of LaMo5O8, a new oxomolybdate containing Mo10 clusters,
S.J. Hibble, A.K. Cheetham, A.R.L. Bogle, H.R. Wakerley & D.E. Cox,
J. Am. Chem. Soc. 110 (1988) 3295-3296.
LaMo5O8 P21/a C1=14 Nc=42 C2=6 Sync+N /
ITO, PD, PART, ? (DM), ?, ?
C- Redetermination of the structure of LaMo5O8 by single-crystal X-ray diffraction, P. Gall & P. Gougeon, Acta Cryst. C50 (1994) 1183-1185.

Determination of the crystal structure of Li2TbF6 from X-ray and neutron powder diffraction. An example of lithium in five-fold coordination,
Y. Laligant, A. Le Bail, G. ferey, D. Avignant & J.C. Cousseins,
Eur. J. Solid State Inorg. Chem. 25 (1988) 551-563.
Li2TbF6, P21/c C1=9 Nc=27 C2=1 XC12+N /
TREOR, ARITB, EQUI, SHELX-76 (DM), SHELX-76+ARIT4, ARIT4

Synthesis and ab-initio structure determination from X-ray powder data of Ba2PdO3 with sevenfold coordinated Ba2+. Structural correlations with K2NiF4 and Ba2NiF6,
Y. Laligant, A. Le Bail, G. Ferey, M. Hervieu, B. Raveau, A. Wilkinson & A.K. Cheetham, Eur.
J. Solid State Inorg. Chem. 25 (1988) 237-247.
Ba2PdO3, Immm C1=4 Nc=2 C2=2 XC12 /
DICVOL, ARITB, EQUI, SHELX-76 (DM), SHELX-76+ARIT4, ARIT4
C- Ueber erdalkalimetall-oxocuprate. II Zur kenntnis von Sr2CuO3, C.L. Tesle & Hk. Muller-Buschbaum, Z. Anorg. Allg. Chem. 371 (1969) 325-332.

Ab-initio structure determination of LiSbWO6 by X-ray powder diffraction,
A. Le Bail, H. Duroy & J.L. Fourquet,
Mat. res. Bull. 23 (1988) 447-452.
LiSbWO6 Pbcn C1=6 Nc=12 C2=2 XC12 /
DICVOL, ARITB, EQUI, SHELX-76 (DM), SHELX-76+ARIT4, ARIT4
C- L'oxyde double Fe2WO6. I. Structure cristalline et filiation structurale, J. Senegas & J. Galy, J. Solid State Chem. 10 (1974) 5-11.

Structure of KCaPO4.H2O from X-ray powder diffraction data,
M. Louer, J. Plevert & D. Louer,
Acta Cryst. B44 (1988) 463-467.
KCaPO4.H2O, C2/m C1=7 Nc=13 C2=3 XC1 /
DICVOL, PROFIT, PART, SDP (PATT), SDP+DBW2.9, DBW2.9

The ab-initio crystal structure determination of UPd2Sn by synchrotron X-ray powder diffraction,
M. Marezio, D.E. Cox, C. Rossel & M.B. Maple,
Solid State Commun. 67 (1988) 831-835.
UPd2Sn Pnma C1=4 Nc=8 C2=4 Sync /
?, Height, PART, ? (PATT), ?, COX

The ab initio structure determination of sigma-2 (a new clathrasil phase) from synchrotron powder diffraction data,
L. McCusker,
J. Appl. Cryst. 21 (1988) 305-310.
[Si64O128].4C10H17N I41/amd C1=17 Nc=33 C2=9 Sync /
TREOR, ALLHKL, EQUI, XTAL (DM), XRS-82, XRS-82

The crystal and molecular structure of beryllium hydride,
G.S. Smith, Q.C. Johnson, D.K. Smith, D.E. Cox & A. Zalkin,
Solid State Commun. 67 (1988) 491-494.
BeH2 Ibam C1=4 Nc=7 C2=2 Sync /
ITO+DICVOL+TREOR, ?, ?, ? (PATT), TE, ?

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Armel Le Bail