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DOE OSTI2020

Materials Data on Li2CuO2 by Materials Project

Li2CuO2 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 trigonal pyramids. There is two shorter (1.95 Å) and two longer (1.99 Å) Li–O bond length. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Li1+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–36°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2CuO2 by Materials Project

Li2CuO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.81 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2CuO2 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↗