Materials Data on MnCuO3 by Materials Project

Abstract

CuOMnO2 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with nine equivalent CuO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There is three shorter (1.94 Å) and three longer (1.98 Å) Mn–O bond length. Cu2+ is bonded to six equivalent O2- atoms to form distorted CuO6 octahedra that share corners with nine equivalent MnO6 octahedra, edges with three equivalent CuO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are three shorter (2.00 Å) and three longer (2.16 Å) Cu–O bond lengths. O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn4+ and two equivalent Cu2+ atoms.