Materials Data on Mn2NiO4 by Materials Project

Abstract

NiMn2O4 is Spinel structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.30 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.31 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.28 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ni–O bond distances ranging from 1.98–2.03 Å. In the second Ni4+ site, Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ni–O bond distances ranging from 1.98–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom. In the third O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the fourth O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the fifth O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom. In the seventh O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom.