Materials Data on LiMnCuO4 by Materials Project

LiMnCuO4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is two shorter (1.97 Å) and two longer (1.98 Å) Li–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four CuO6 octahedra. There is four shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.12 Å) Cu–O bond lengths. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (1.98 Å) and two longer (2.11 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Mn4+, and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OLiMnCu2 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn4+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn4+, and one Cu3+ atom.