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Crystal structure of dilithium potassium citrate, Li₂KC₆H₅O₇ determined from powder diffraction data and DFT calculations.

ABSTRACT: The crystal structure of poly[?-citrato-dilithium(I)potassium(I)], [Li₂K(C₆H₅O₇)] _n , has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The citrate anion triply chelates to the K⁺ cation through the hydroxyl group, the central carboxyl-ate, and the terminal carboxyl-ate. The KO₇ coordination polyhedra share edges, forming chains parallel to the a axis. These chains share edges with one tetra-hedral Li ion, and are bridged by edge-sharing pairs of the second tetra-hedral Li ion, forming layers parallel to the ac plane.

SUBMITTER: Cigler AJ

PROVIDER: S-EPMC6399693 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature

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Crystal structure of dilithium potassium citrate, Li2KC6H5O7 determined from powder diffraction data and DFT calculations.

Cigler Andrew J AJ Kaduk James A JA

Acta crystallographica. Section E, Crystallographic communications 20190228 Pt 3

The crystal structure of poly[μ-citrato-dilithium(I)potassium(I)], [Li2K(C6H5O7)] n , has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The citrate anion triply chelates to the K+ cation through the hydroxyl group, the central carboxyl-ate, and the terminal carboxyl-ate. The KO7 coordination polyhedra share edges, forming chains parallel ...[more]

PMID: 30867960

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