Materials Data on MnInO3 by Materials Project

Abstract

InMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one InO7 pentagonal bipyramid, corners with six equivalent MnO5 trigonal bipyramids, and an edgeedge with one InO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven O2- atoms to form distorted InO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.24–2.42 Å. In the second 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 2.23–2.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn3+ and three In3+ atoms to form OMnIn3 tetrahedra that share corners with ten OMnIn3 tetrahedra, corners with two equivalent OMn3In trigonal pyramids, and edges with three equivalent OMnIn3 tetrahedra. In the second O2- site, O2- is bonded to one Mn3+ and three In3+ atoms to form distorted OMnIn3 tetrahedra that share corners with ten OMnIn3 tetrahedra, edges with three equivalent OMnIn3 tetrahedra, and an edgeedge with one OMn3In trigonal pyramid. In the third O2- site, O2- is bonded to three equivalent Mn3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OMn3In trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mn3+ and one In3+ atom.