Materials Data on Cs6Ho21S34Cl by Materials Project

Abstract

Cs6Ho21S34Cl 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 S2- and one Cl1- atom. There are a spread of Cs–S bond distances ranging from 3.61–4.16 Å. The Cs–Cl bond length is 3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Cs–S bond distances ranging from 3.61–4.15 Å. The Cs–Cl bond length is 3.42 Å. There are eight inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form edge-sharing HoS6 octahedra. There are two shorter (2.72 Å) and four longer (2.73 Å) Ho–S bond lengths. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ho–S bond distances ranging from 2.64–2.84 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ho–S bond distances ranging from 2.69–2.81 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Ho–S bond distances ranging from 2.71–2.80 Å. In the fifth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ho–S bond distances ranging from 2.63–2.92 Å. In the sixth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ho–S bond distances ranging from 2.70–2.79 Å. In the seventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.74 Å) and four longer (2.77 Å) Ho–S bond lengths. In the eighth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ho–S bond distances ranging from 2.67–2.77 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the third S2- site, S2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with five SCsHo4 trigonal bipyramids, an edgeedge with one SHo5 square pyramid, and edges with four SCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Ho3+ atoms. In the fifth S2- site, S2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with four SCsHo4 trigonal bipyramids, and edges with five SCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the sixth S2- site, S2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SHo5 square pyramid, corners with three SCsHo4 trigonal bipyramids, an edgeedge with one SHo5 square pyramid, and edges with five SCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the eighth S2- site, S2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SHo5 square pyramid, corners with five SCsHo4 trigonal bipyramids, an edgeedge with one SHo5 square pyramid, and edges with five SCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the ninth S2- site, S2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SHo5 square pyramid, corners with four SCsHo4 trigonal bipyramids, and edges with five SCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. In the tenth S2- site, S2- is bonded to five Ho3+ atoms to form SHo5 square pyramids that share corners with six SCsHo4 trigonal bipyramids, an edgeedge with one SHo5 square pyramid, and edges with six SCsHo4 trigonal bipyramids. Cl1- is bonded to six Cs1+ atoms to form ClCs6 octahedra that share corners with twenty SCsHo4 trigonal bipyramids.