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New compounds of the type LiMHC6H5O7 (M = Li, Na, K, Rb) have been prepared from the metal carbonates and citric acid in solution. The crystal structures have been solved and refined using laboratory powder X-ray diffraction data, and optimized using density functional techniques. The compounds crystallize in the triclinic space group P\overline 1 and are nearly isostructural. The structures are lamellar, with the layers in the ab plane. The boundaries of the layers consist of hydro­phobic methyl­ene groups and very strong inter­molecular O—H...O hydrogen bonds. The O...O distances range from 2.666 Å for M = Li to 2.465 Å for M = Rb. The Li—O bonds exhibit significant covalent character, while the heavier M—O bonds are ionic. The Li atoms are four-, five-, or six-coordinate, while the coordination numbers of the larger cations are higher, i.e. eight for Na and nine for K and Rb. The citrate anion occurs in the trans,trans conformation, one of the two low-energy conformations of an isolated citrate anion. The crystal structure of LiRbHC6H5O7·H2O was also solved and refined. It consists of the same layers as in the anhydrous M = Rb compound, with inter­layer water mol­ecules and a different hydrogen-bonding pattern.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618012597/ov3116sup1.cif
Concatenated CIF with powder data

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618012597/ov3116sup2.cif
Rietveld refinement for LiLiHC6H5O7

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618012597/ov3116sup3.cif
DFT refinement for LiLiHC6H5O7

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618012597/ov3116sup4.cif
Rietveld refinement for LiNaHC6H5O7

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618012597/ov3116sup5.cif
DFT refinement for LiNaHC6H5O7

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618012597/ov3116sup6.cif
Rietveld refinement for LiKHC6H5O7

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618012597/ov3116sup7.cif
DFT refinement for LiKHC6H5O7

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618012597/ov3116sup8.cif
Rietveld refinement for LiRbHC6H5O7

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618012597/ov3116sup9.cif
DFT refinement for LiRbHC6H5O7

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618012597/ov3116sup10.cif
Rietveld refinement for LiRbHC6H5O7.H2O

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618012597/ov3116sup11.cif
DFT refinement for LiRbHC6H5O7.H2O

CCDC references: 1869906; 1869905; 1869904; 1869903; 1869902


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