Materials Data on MnCuO4 by Materials Project

Abstract

MnCuO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with two equivalent MnO6 octahedra. There is two shorter (1.87 Å) and four longer (1.94 Å) Mn–O bond length. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is two shorter (1.85 Å) and two longer (1.91 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn7+ and one Cu1+ atom.