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

Acta Crystallographica Section E: Crystallographic Communications

Rammohan, A.¹  Kaduk, J.A.² 

[1]Atlantic International University, Honolulu HI, USA

[2]Illinois Institute of Technology, Chicago IL, USA

关键词: POWDER DIFFRACTION;    CRYSTAL STRUCTURE;    DENSITY FUNCTIONAL THEORY;    CITRATE;    CAESIUM;   

DOI  :  10.1107/S2056989017000135

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

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. These chains are linked by corners along the c-axis. The un-ionized carb­oxy­lic acid groups form two different types of hydrogen bonds; one forms a helical chain along the c-axis, and the other is discrete. The hy­droxy group participates in both intra- and inter­molecular hydrogen bonds.

【 授权许可】

CC BY