Materials Data on Mn3NiO10 by Materials Project

Abstract

Mn3NiO10 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Mn3NiO10 sheets oriented in the (0, 0, 1) direction. Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and edges with five equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is three shorter (1.82 Å) and three longer (1.94 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn+5.33+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ni4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+5.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+5.33+ and one Ni4+ atom.