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DOE OSTI2020

Materials Data on Li2CrO2 by Materials Project

Li2CrO2 is Spinel-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.02 Å) Li–O bond lengths. Cr2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cr–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Li1+ and two equivalent Cr2+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–42°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrO2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrO2 by Materials Project

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

36 MATERIALS SCIENCE↗