Crystal structure determination of Ga 3 (H 3 O)H 8 (PO 4 ) 6 · 6 H 2 O from X-ray powder diffraction data

Crystal structure determination of Ga 3 (H 3 O)H 8 (PO 4 ) 6 · 6 H 2 O from X-ray powder... Abstract The crystal structure of the gallium hydrogen phosphate hydrate, Ga 3 (H 3 O)H 8 (PO 4 ) 6 · 6 H 2 O, has been determined from X-ray powder diffraction data. The structure is trigonal, space group P 31 c (No. 159), with unit cell dimensions a = 9.0227(1) Å, c = 16.6389(3) Å, V = 1173.08(3) Å 3 , Z = 2, and D x = 2.59 g/cm 3 . The structure was solved by direct methods using EXPO program and refined by FULLPROF package to R Bragg value of 8.6%. Positions of hydrogen atoms were not defined. There are three unique gallium atoms in the crystal structure, having octahedral oxygen coordination. GaO 6 octahedra are linked together via the corners of PO 4 tetrahedra to form a three-dimensional network with channels running along the c axis. There are two types of water molecules in the crystal, which essentially differ in their atomic environment. Oxonium cations, lying on crystallographic threefold axis, are surrounded by oxygen atoms of the phosphate groups and water molecules. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Zeitschrift für Kristallographie - Crystalline Materials de Gruyter

Crystal structure determination of Ga 3 (H 3 O)H 8 (PO 4 ) 6 · 6 H 2 O from X-ray powder diffraction data

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Publisher
de Gruyter
Copyright
Copyright © 2004 by the
ISSN
2194-4946
eISSN
2196-7105
DOI
10.1524/zkri.219.5.267.32747
Publisher site
See Article on Publisher Site

Abstract

Abstract The crystal structure of the gallium hydrogen phosphate hydrate, Ga 3 (H 3 O)H 8 (PO 4 ) 6 · 6 H 2 O, has been determined from X-ray powder diffraction data. The structure is trigonal, space group P 31 c (No. 159), with unit cell dimensions a = 9.0227(1) Å, c = 16.6389(3) Å, V = 1173.08(3) Å 3 , Z = 2, and D x = 2.59 g/cm 3 . The structure was solved by direct methods using EXPO program and refined by FULLPROF package to R Bragg value of 8.6%. Positions of hydrogen atoms were not defined. There are three unique gallium atoms in the crystal structure, having octahedral oxygen coordination. GaO 6 octahedra are linked together via the corners of PO 4 tetrahedra to form a three-dimensional network with channels running along the c axis. There are two types of water molecules in the crystal, which essentially differ in their atomic environment. Oxonium cations, lying on crystallographic threefold axis, are surrounded by oxygen atoms of the phosphate groups and water molecules.

Journal

Zeitschrift für Kristallographie - Crystalline Materialsde Gruyter

Published: May 1, 2004

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