Materials Data on Cs6Ho21Te34Cl by Materials Project
Cs6Ho21Te34Cl 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 Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 3.97–4.38 Å. The Cs–Cl bond length is 3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 4.03–4.40 Å. The Cs–Cl bond length is 3.62 Å. There are eight inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Te2- atoms to form edge-sharing HoTe6 octahedra. There are a spread of Ho–Te bond distances ranging from 3.06–3.09 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 octahedra tilt angles range from 4–5°. There are a spread of Ho–Te bond distances ranging from 2.97–3.15 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 octahedra tilt angles range from 2–5°. There are a spread of Ho–Te bond distances ranging from 3.04–3.11 Å. In the fourth 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 2–5°. There are a spread of Ho–Te bond distances ranging from 3.06–3.10 Å. In the fifth 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 3–5°. There are a spread of Ho–Te bond distances ranging from 2.95–3.21 Å. In the sixth 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 3°. There are a spread of Ho–Te bond distances ranging from 3.05–3.11 Å. In the seventh 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 4°. There are two shorter (3.07 Å) and four longer (3.08 Å) Ho–Te bond lengths. In the eighth 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 4°. There are a spread of Ho–Te bond distances ranging from 3.04–3.11 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with five TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with four TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Ho3+ atoms. In the fifth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with four TeCsHo4 trigonal bipyramids, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the sixth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeHo5 square pyramid, corners with three TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeHo5 square pyramid, corners with five TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the ninth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeHo5 square pyramid, corners with four TeCsHo4 trigonal bipyramids, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the tenth Te2- site, Te2- is bonded to five Ho3+ atoms to form TeHo5 square pyramids that share corners with six TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with six TeCsHo4 trigonal bipyramids. Cl1- is bonded to six Cs1+ atoms to form ClCs6 octahedra that share corners with twenty TeCsHo4 trigonal bipyramids.