Crystal structure determination of Ga3(H3O)H8(PO4)6· 6 H2O from X-ray powder diffraction data

Autor: Ivashkevich, Ludmila S., Lyakhov, Alexander S., Selevich, Anatoly F., Lesnikovich, Anatoly I.
Zdroj: Zeitschrift Für Kristallographie; May 2004, Vol. 219 Issue: 5 p267-271, 5p
Abstrakt: The crystal structure of the gallium hydrogen phosphate hydrate, Ga3(H3O)H8(PO4)6· 6 H2O, has been determined from X-ray powder diffraction data. The structure is trigonal, space group P31c(No. 159), with unit cell dimensions a= 9.0227(1) Å, c= 16.6389(3) Å, V= 1173.08(3) Å3, Z= 2, and Dx= 2.59 g/cm3. The structure was solved by direct methods using EXPO program and refined by FULLPROF package to RBraggvalue of 8.6%. Positions of hydrogen atoms were not defined. There are three unique gallium atoms in the crystal structure, having octahedral oxygen coordination. GaO6octahedra are linked together viathe corners of PO4tetrahedra to form a three-dimensional network with channels running along the caxis. 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.
Databáze: Supplemental Index