Materials Data on MnNi3O4 by Materials Project

Abstract

MnNi3O4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent NiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.15 Å) and four longer (2.20 Å) Mn–O bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ni–O bond distances ranging from 2.13–2.16 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.09 Å) and two longer (2.15 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ni2+ atoms to form a mixture of edge and corner-sharing ONi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to two equivalent Mn2+ and four Ni2+ atoms to form OMn2Ni4 octahedra that share corners with six equivalent OMn2Ni4 octahedra and edges with twelve ONi6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to two equivalent Mn2+ and four equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OMn2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.