Materials Data on Cs6Dy21S34Cl by Materials Project
Cs6Dy21S34Cl 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 3.62–4.18 Å. The Cs–Cl bond length is 3.43 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 3.62–4.16 Å. The Cs–Cl bond length is 3.43 Å. There are eight inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form edge-sharing DyS6 octahedra. There are two shorter (2.73 Å) and four longer (2.74 Å) Dy–S bond lengths. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Dy–S bond distances ranging from 2.65–2.85 Å. In the third Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Dy–S bond distances ranging from 2.69–2.82 Å. In the fourth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Dy–S bond distances ranging from 2.72–2.80 Å. In the fifth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Dy–S bond distances ranging from 2.63–2.93 Å. In the sixth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Dy–S bond distances ranging from 2.71–2.80 Å. In the seventh Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.75 Å) and four longer (2.78 Å) Dy–S bond lengths. In the eighth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Dy–S bond distances ranging from 2.68–2.78 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 Dy3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the third S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with five SCsDy4 trigonal bipyramids, an edgeedge with one SDy5 square pyramid, and edges with four SCsDy4 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 Dy3+ atoms. In the fifth S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with four SCsDy4 trigonal bipyramids, and edges with five SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the sixth S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SDy5 square pyramid, corners with three SCsDy4 trigonal bipyramids, an edgeedge with one SDy5 square pyramid, and edges with five SCsDy4 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 Dy3+ atoms. In the eighth S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SDy5 square pyramid, corners with five SCsDy4 trigonal bipyramids, an edgeedge with one SDy5 square pyramid, and edges with five SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the ninth S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SDy5 square pyramid, corners with four SCsDy4 trigonal bipyramids, and edges with five SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the tenth S2- site, S2- is bonded to five Dy3+ atoms to form SDy5 square pyramids that share corners with six SCsDy4 trigonal bipyramids, an edgeedge with one SDy5 square pyramid, and edges with six SCsDy4 trigonal bipyramids. Cl1- is bonded to six Cs1+ atoms to form ClCs6 octahedra that share corners with twenty SCsDy4 trigonal bipyramids.