Materials Data on Li2MnCuO4 by Materials Project

Abstract

Li2MnCuO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Li–O bond distances ranging from 2.04–2.56 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with four equivalent MnO6 octahedra and edges with six LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Mn–O bond distances ranging from 1.95–2.34 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.88 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn4+, and one Cu2+ atom to form distorted OLi3Mn2Cu octahedra that share corners with six equivalent OLi3Mn2Cu octahedra, corners with two equivalent OLi3MnCu square pyramids, edges with four equivalent OLi3Mn2Cu octahedra, and edges with six equivalent OLi3MnCu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, one Mn4+, and one Cu2+ atom to form distorted OLi3MnCu square pyramids that share corners with two equivalent OLi3Mn2Cu octahedra, corners with seven equivalent OLi3MnCu square pyramids, edges with six equivalent OLi3Mn2Cu octahedra, and an edgeedge with one OLi3MnCu square pyramid. The corner-sharing octahedral tilt angles are 85°.