Crystal structure of penta-sodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison.

ABSTRACT: The crystal structure of penta-sodium 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 octa-hedrally 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.

SUBMITTER: Rammohan A 

PROVIDER: S-EPMC5290583 | biostudies-literature | 2017 Feb

REPOSITORIES: biostudies-literature