Crystal structure of caesium dihydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison

Crystal structure of caesium dihydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison

The crystal structure of caesium dihydrogen citrate, Cs+·H2C6H5O7−, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The coordination polyhedra of the nine-coordinate Cs+ cations share edges to form chains along the a-axis...

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Bibliographic Details
Main Authors: Alagappa Rammohan, James A. Kaduk
Format: Article
Language:English
Published: International Union of Crystallography 2017-02-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
powder diffraction
crystal structure
density functional theory
citrate
caesium
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989017000135

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http://scripts.iucr.org/cgi-bin/paper?S2056989017000135

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