Materials Data on Mn3NiO8 by Materials Project

Abstract

Mn3NiO8 is trigonal omega-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Mn3NiO8 sheets oriented in the (0, 0, 1) direction. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent NiO6 octahedra and edges with four equivalent MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share edges with six equivalent MnO6 octahedra. All Ni–O bond lengths are 1.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn4+ and one Ni4+ atom.