Materials Data on MnIn2NiO6 by Materials Project

Abstract

In2NiMnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 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 37–41°. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. In3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+, one Ni4+, and two equivalent In3+ atoms to form distorted corner-sharing OMnIn2Ni trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mn2+, one Ni4+, and three equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, one Ni4+, and three equivalent In3+ atoms.