Materials Data on HoMnO3 by Materials Project

Abstract

HoMnO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.09–2.64 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.12–2.54 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.15 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three equivalent MnO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.00–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ho3+ and three Mn3+ atoms to form distorted corner-sharing OHoMn3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ho3+ and three Mn3+ atoms to form distorted corner-sharing OHoMn3 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Mn3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ho3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ho3+ atoms.