Ab initio structure determination of In2H2(P2O7)(P4O12) from X-ray powder diffraction data

L. S. Ivashkevich, A. S. Lyakhov, A. F. Selevich and A. I. Lesnikovich

Abstract

The crystal structure of In2H2(P2O7)(P4O12) has been determined from X-ray powder diffraction data. The structure is orthorhombic, space group Pmmn (No. 59), with unit cell dimensions a = 12.9398(2) Å, b = 11.3725(3) Å, c = 5.0385(1) Å, V = 741.45(3) Å3, Z = 2, and Dx = 3.23 g/cm3. The structure has been solved by direct methods using EXPO program and refined by FULLPROF package. The final RBragg value was 4.6%. Positions of hydrogen atoms were not defined. Indium cation has sixfold oxygen coordination being surrounded by two diphosphate and four cyclotetraphosphate groups. Probable scheme of hydrogen bonding is discussed.

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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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