Materials Data on Mn3NiO4 by Materials Project

Abstract

Mn3NiO4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 2.17–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent MnO6 octahedra, and edges with twelve MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.23 Å) and two longer (2.29 Å) Mn–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent NiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with eight equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.23 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mn2+ and one Ni2+ atom to form a mixture of corner and edge-sharing OMn5Ni 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 equivalent Ni2+ atoms to form OMn2Ni4 octahedra that share corners with six OMn2Ni4 octahedra and edges with twelve OMn5Ni octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Mn2+ atoms to form OMn6 octahedra that share corners with six OMn2Ni4 octahedra and edges with twelve OMn5Ni octahedra. The corner-sharing octahedral tilt angles are 0°.