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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
LiNaV2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.57 Å. Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.09 Å) Li–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.