Crystal structure of penta­sodium hydrogen dicitrate from synchrotron 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;    SODIUM;   

DOI  :  10.1107/S2056989017001256

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

The crystal structure of penta­sodium hydrogen dicitrate, Na5H(C6H5O7)2, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Each of the two independent citrate anions is joined into a dimer by very strong centrosymmetric O—H⋯O hydrogen bonds, with O⋯O distances of 2.419 and 2.409 Å. Four octa­hedrally coordinated Na+ ions share edges to form open layers parallel to the ab plane. A fifth Na+ ion in trigonal–bipyramidal coordination shares faces with NaO6 octahedra on both sides of these layers.

【 授权许可】

CC BY