Materials Data on MnNiO3 by Materials Project

NiMnO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent NiO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with four equivalent NiO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Mn–O bond distances ranging from 1.79–2.02 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent NiO6 octahedra, and edges with four equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ni–O bond distances ranging from 1.98–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mn2+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mn2+ and two equivalent Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Ni4+ atoms.