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

Ludmila S. Ivashkevich, Alexander S. Lyakhov, Anatoly F. Selevich and Anatoly I. Lesnikovich

Abstract

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 RBragg 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. GaO6 octahedra are linked together via the corners of PO4 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.

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Zeitschrift für Kristallographie – Crystalline Materials offers a place for researchers to present results of their crystallographic studies. The journal includes theoretical as well as experimental research. It publishes Original Papers, Letters and Review Articles in manifold areas of crystallography.

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