Materials Data on MnInO3 by Materials Project

Abstract

InMnO3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent InO6 octahedra and corners with six equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.24–2.54 Å. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form distorted InO6 octahedra that share corners with six equivalent MnO5 trigonal bipyramids. All In–O bond lengths are 2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to three equivalent Mn3+ and one In3+ atom to form distorted OMn3In trigonal pyramids that share corners with six equivalent OMnIn3 tetrahedra, corners with three equivalent OMn3In trigonal pyramids, and edges with three equivalent OMnIn3 tetrahedra. In the third O2- site, O2- is bonded to one Mn3+ and three In3+ atoms to form distorted OMnIn3 tetrahedra that share corners with ten equivalent OMnIn3 tetrahedra, corners with two equivalent OMn3In trigonal pyramids, edges with three equivalent OMnIn3 tetrahedra, and an edgeedge with one OMn3In trigonal pyramid.