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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
KLi2HO3H2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two dihydrogen molecules and one KLi2HO3 framework. In the KLi2HO3 framework, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.05 Å. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Li1+, and one O2- atom. The O–O bond length is 1.53 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Li1+, and one O2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one H1+ atom.