Materials Data on Mn3Cu2NiO8 by Materials Project

Abstract

Mn3NiCu2O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. 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 NiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.04 Å) Mn–O bond lengths. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Ni–O bond lengths are 2.08 Å. Cu+1.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is one shorter (1.97 Å) and three longer (1.99 Å) Cu–O bond length. 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 two equivalent Mn+3.67+, one Ni2+, and one Cu+1.50+ atom.