Materials Data on CsHo3Te5 by Materials Project

Abstract

CsHo3Te5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.08 Å. There are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ho–Te bond distances ranging from 3.02–3.17 Å. In the second Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ho–Te bond distances ranging from 3.03–3.18 Å. In the third Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ho–Te bond distances ranging from 3.04–3.12 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Ho3+ atoms to form TeHo5 square pyramids that share a cornercorner with one TeCsHo4 trigonal bipyramid, edges with two equivalent TeHo5 square pyramids, and edges with two equivalent TeCsHo4 trigonal bipyramids. In the second Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one TeHo5 square pyramid, corners with two equivalent TeCsHo4 trigonal bipyramids, edges with two equivalent TeHo5 square pyramids, and edges with two equivalent TeCsHo4 trigonal bipyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ho3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ho3+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ho3+ atoms.