Crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder X-ray diffraction data and DFT comparison

Crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder X-ray diffraction data and DFT comparison

The crystal structure of dicesium hydrogen citrate, 2Cs+·C6H6O72−, has been solved using laboratory X-ray single-crystal diffraction data, refined using laboratory powder X-ray data, and optimized using density functional techniques. The Cs+ cation is nine-coordinate, with a bond-valence sum of 0.92...

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Bibliographic Details
Main Authors: Alagappa Rammohan, Amy A. Sarjeant, James A. Kaduk
Format: Article
Language:English
Published: International Union of Crystallography 2017-02-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
powder diffraction
density functional theory
citrate
cesium
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989017000792

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http://scripts.iucr.org/cgi-bin/paper?S2056989017000792

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