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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
LiCrTiO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.13 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cr3+ atoms to form distorted OLiTiCr2 tetrahedra that share corners with two equivalent OLi2Ti2Cr square pyramids, corners with two equivalent OLiTiCr2 tetrahedra, and edges with two equivalent OLi2Ti2Cr square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Cr3+ atom to form OLi2Ti2Cr square pyramids that share corners with two equivalent OLiTiCr2 tetrahedra, edges with two equivalent OLi2Ti2Cr square pyramids, and edges with two equivalent OLiTiCr2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cr3+ atom.