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The crystal structure of dilithium potassium citrate monohydrate, Li + ·2K + ·C 6 H 5 O 7  3- ·H 2 O or LiK 2 C 6 H 5 O 7 ·H 2 O, has been solved by direct methods and refined against laboratory X-ray powder diffraction data, and optimized using density functional techniques. The complete citrate trianion is generated by a crystallographic mirror plane, with two C and three O atoms lying on the reflecting plane, and chelates to three different K cations. The KO 8 and LiO 4 coordination polyhedra share edges and corners to form layers lying parallel to the ac plane. An intra-molecular O-H⋯O hydrogen bond occurs between the hydroxyl group and the central carboxyl-ate group of the citrate anion as well as a charge-assisted inter-molecular O-H⋯O link between the water mol-ecule and the terminal carboxyl-ate group. There is also a weak C-H⋯O hydrogen bond.

Lithium dipotassium citrate monohydrate, LiK2C6H5O7(H2O)

Lithium dipotassium citrate monohydrate, LiK₂C₆H₅O₇(H₂O)