DOI: 10.17188/1691226
title: Materials Data on Cs3Ho7Se12 by Materials Project

description: Cs3Ho7Se12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–3.79 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.50–3.81 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.53–4.03 Å. There are seven inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing HoSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Se bond distances ranging from 2.81–3.00 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing HoSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Se bond distances ranging from 2.81–3.02 Å. In the third Ho3+ site, Ho3+ is bonded to six Se2- atoms to form edge-sharing HoSe6 octahedra. There are a spread of Ho–Se bond distances ranging from 2.79–3.03 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form edge-sharing HoSe6 octahedra. There are a spread of Ho–Se bond distances ranging from 2.82–3.00 Å. In the fifth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Ho–Se bond distances ranging from 2.79–2.97 Å. In the sixth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ho–Se bond distances ranging from 2.80–2.97 Å. In the seventh Ho3+ site, Ho3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ho–Se bond distances ranging from 2.84–2.91 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ho3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ho3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Cs1+ and three Ho3+ atoms to form distorted SeCs2Ho3 square pyramids that share corners with two equivalent SeCsHo4 trigonal bipyramids, edges with four SeHo5 square pyramids, and an edgeedge with one SeCsHo4 trigonal bipyramid. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ho3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ho3+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the seventh Se2- site, Se2- is bonded to five Ho3+ atoms to form SeHo5 square pyramids that share edges with four SeHo5 square pyramids and edges with two equivalent SeCsHo4 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to five Ho3+ atoms to form edge-sharing SeHo5 square pyramids. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ho3+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the eleventh Se2- site, Se2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SeCsHo4 trigonal bipyramids that share corners with two equivalent SeCs2Ho3 square pyramids, corners with two equivalent SeCsHo4 trigonal bipyramids, and edges with three SeHo5 square pyramids. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Ho3+ atoms.