Materials Data on YHoO3 by Materials Project

Abstract

HoYO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ho3+ is bonded to five O2- atoms to form corner-sharing HoO5 trigonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.17–2.22 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are six shorter (2.37 Å) and one longer (2.65 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form OY3Ho tetrahedra that share corners with twelve OYHo3 tetrahedra, edges with three equivalent OY3Ho tetrahedra, and edges with two equivalent OYHo3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho tetrahedra that share corners with ten OY3Ho tetrahedra, corners with four equivalent OYHo3 trigonal pyramids, and edges with four OYHo3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Ho3+ and one Y3+ atom to form distorted OYHo3 trigonal pyramids that share corners with nine OYHo3 tetrahedra, corners with three equivalent OYHo3 trigonal pyramids, and edges with three equivalent OY3Ho tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Ho3+ and one Y3+ atom to form distorted OYHo3 tetrahedra that share corners with six equivalent OY3Ho tetrahedra, corners with six equivalent OYHo3 trigonal pyramids, and edges with three equivalent OY3Ho tetrahedra.