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Ab initio structure determination of In2H2(P2O7)(P4O12) from X-ray powder diffraction data
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L. S. Ivashkevich
Published/Copyright:
September 25, 2009
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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Published Online: 2009-9-25
Published in Print: 2003-1-1
© 2003 Oldenbourg Wissenschaftsverlag GmbH
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