Crystal structure of dilithium potassium citrate, Li2KC6H5O7 determined from powder diffraction data and DFT calculations
2019 ◽
Vol 75
(3)
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pp. 410-413
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Keyword(s):
Li Ion
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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 carboxylate, and the terminal carboxylate. The KO7 coordination polyhedra share edges, forming chains parallel to the a axis. These chains share edges with one tetrahedral Li ion, and are bridged by edge-sharing pairs of the second tetrahedral Li ion, forming layers parallel to the ac plane.
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