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DOE OSTI2020

Materials Data on LiCuO by Materials Project

LiCuO crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two LiCuO sheets oriented in the (0, 1, 0) direction. Li1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.87 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuO by Materials Project

LiCuO crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. O2- is bonded to four equivalent Li1+ and two equivalent Cu1+ atoms to form a mixture of corner and edge-sharing OLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–20°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuO by Materials Project

LiCuO is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with twelve equivalent LiO4 tetrahedra, and edges with six equivalent CuO4 tetrahedra. All Li–O bond lengths are 2.14 Å. Cu1+ is bonded to four equivalent O2- atoms to form distorted CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with twelve equivalent CuO4 tetrahedra, and edges with six equivalent LiO4 tetrahedra. All Cu–O bond lengths are 2.14 Å. O2- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗