Materials Data on HoErO3 by Materials Project

Abstract

ErHoO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Er3+ is bonded to five O2- atoms to form corner-sharing ErO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.15–2.21 Å. 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 2.34–2.67 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 2.29–2.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Er3+ and three Ho3+ atoms to form OHo3Er tetrahedra that share corners with twelve OHoEr3 tetrahedra, edges with three equivalent OHo3Er tetrahedra, and edges with two equivalent OHoEr3 trigonal pyramids. In the second O2- site, O2- is bonded to one Er3+ and three Ho3+ atoms to form distorted OHo3Er tetrahedra that share corners with ten OHo3Er tetrahedra, corners with four equivalent OHoEr3 trigonal pyramids, and edges with four OHoEr3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Er3+ and one Ho3+ atom to form distorted OHoEr3 trigonal pyramids that share corners with nine OHoEr3 tetrahedra, corners with three equivalent OHoEr3 trigonal pyramids, and edges with three equivalent OHo3Er tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Er3+ and one Ho3+ atom to form distorted OHoEr3 tetrahedra that share corners with six equivalent OHo3Er tetrahedra, corners with six equivalent OHoEr3 trigonal pyramids, and edges with three equivalent OHo3Er tetrahedra.