Sodium rubidium hydrogen citrate, NaRbHC₆H₅O₇, and sodium caesium hydrogen citrate, NaCsHC₆H₅O₇: crystal structures and DFT comparisons.

ABSTRACT: The crystal structure of sodium rubidium hydrogen citrate, NaRbHC₆H₅O₇ or [NaRb(C₆H₆O₇)] _n , has been solved and refined using laboratory powder X-ray diffraction data, and optimized using density functional techniques. This compound is isostructural to NaKHC₆H₅O₇. The Na atom is six-coordinate, with a bond-valence sum of 1.16. The Rb atom is eight-coordinate, with a bond-valence sum of 1.17. The distorted [NaO₆] octa-hedra share edges to form chains along the a-axis direction. The irregular [RbO₈] coordination polyhedra share edges with the [NaO₆] octa-hedra on either side of the chain, and share corners with other Rb atoms, resulting

SUBMITTER: Cigler AJ 

PROVIDER: S-EPMC6362649 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature