Materials Data on MgMn3(CuO4)2 by Materials Project

Abstract

MgMn3(CuO4)2 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mg–O bond lengths are 2.10 Å. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. Cu+1.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are three shorter (2.00 Å) and one longer (2.05 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn+3.67+ and one Cu+1.50+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Mn+3.67+, and one Cu+1.50+ atom.