Materials Data on Mn2NiO3 by Materials Project

Abstract

Mn2NiO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. 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, edges with five equivalent NiO6 octahedra, and edges with seven equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 2.19–2.27 Å. 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 NiO6 octahedra, and edges with ten equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.15 Å) and two longer (2.21 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mn2+ and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OMn4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to four equivalent Mn2+ and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OMn4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.