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The crystal structure of poly[μ-citrato-dilithium(I)potassium(I)], [Li 2 K(C 6 H 5 O 7 )]  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 KO 7 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.

acta crystallographica. section e, crystallographic communications

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