Materials Data on HoInO3 by Materials Project

Abstract

HoInO3 crystallizes in the hexagonal P6_3cm 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 2.33–2.50 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three equivalent InO5 trigonal bipyramids and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.27–2.42 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one HoO7 pentagonal bipyramid, corners with six equivalent InO5 trigonal bipyramids, and an edgeedge with one HoO7 pentagonal bipyramid. There are a spread of In–O bond distances ranging from 2.11–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one In3+ atom to form a mixture of edge and corner-sharing OHo3In tetrahedra. In the second O2- site, O2- is bonded to three Ho3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OHo3In tetrahedra. In the third O2- site, O2- is bonded to one Ho3+ and three equivalent In3+ atoms to form distorted OHoIn3 tetrahedra that share corners with twelve OHoIn3 tetrahedra and edges with three equivalent OHo3In tetrahedra. In the fourth O2- site, O2- is bonded to one Ho3+ and three equivalent In3+ atoms to form OHoIn3 tetrahedra that share corners with twelve OHoIn3 tetrahedra and edges with three equivalent OHo3In tetrahedra.