DOI: 10.17188/1719748
title: Materials Data on Cs6Ho21Se34Cl by Materials Project

description: Cs6Ho21Se34Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Se2- and one Cl1- atom. There are a spread of Cs–Se bond distances ranging from 3.75–4.23 Å. The Cs–Cl bond length is 3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Se2- and one Cl1- atom. There are a spread of Cs–Se bond distances ranging from 3.76–4.24 Å. The Cs–Cl bond length is 3.48 Å. There are eight inequivalent Ho3+ sites. In the first 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 2.85–2.87 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ho–Se bond distances ranging from 2.76–2.96 Å. In the third Ho3+ site, Ho3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ho–Se bond distances ranging from 2.82–2.93 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ho–Se bond distances ranging from 2.84–2.91 Å. In the fifth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ho–Se bond distances ranging from 2.74–3.03 Å. In the sixth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing HoSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ho–Se bond distances ranging from 2.83–2.92 Å. In the seventh Ho3+ site, Ho3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing HoSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.87 Å) and four longer (2.88 Å) Ho–Se bond lengths. In the eighth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing HoSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ho–Se bond distances ranging from 2.81–2.90 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the third Se2- site, Se2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with five SeCsHo4 trigonal bipyramids, an edgeedge with one SeHo5 square pyramid, and edges with four SeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Ho3+ atoms. In the fifth Se2- site, Se2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with four SeCsHo4 trigonal bipyramids, and edges with five SeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the sixth Se2- site, Se2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SeHo5 square pyramid, corners with three SeCsHo4 trigonal bipyramids, an edgeedge with one SeHo5 square pyramid, and edges with five SeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the eighth Se2- site, Se2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SeHo5 square pyramid, corners with five SeCsHo4 trigonal bipyramids, an edgeedge with one SeHo5 square pyramid, and edges with five SeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the ninth Se2- site, Se2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SeHo5 square pyramid, corners with four SeCsHo4 trigonal bipyramids, and edges with five SeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the tenth Se2- site, Se2- is bonded to five Ho3+ atoms to form SeHo5 square pyramids that share corners with six SeCsHo4 trigonal bipyramids, an edgeedge with one SeHo5 square pyramid, and edges with six SeCsHo4 trigonal bipyramids. Cl1- is bonded to six Cs1+ atoms to form ClCs6 octahedra that share corners with twenty SeCsHo4 trigonal bipyramids.