Materials Data on CsLu7S11 by Materials Project

CsLu7S11 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.05 Å. There are five inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Lu–S bond distances ranging from 2.65–2.73 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Lu–S bond distances ranging from 2.60–2.79 Å. In the third Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. There are a spread of Lu–S bond distances ranging from 2.61–2.84 Å. In the fourth Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Lu–S bond distances ranging from 2.65–2.74 Å. In the fifth Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 7–52°. There are a spread of Lu–S bond distances ranging from 2.59–2.73 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Lu3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Lu3+ atoms. In the third S2- site, S2- is bonded to five Lu3+ atoms to form SLu5 square pyramids that share an edgeedge with one SLu5 square pyramid and edges with two equivalent SCsLu4 trigonal pyramids. In the fourth S2- site, S2- is bonded to one Cs1+ and four Lu3+ atoms to form distorted SCsLu4 trigonal pyramids that share an edgeedge with one SLu5 square pyramid and edges with two equivalent SCsLu4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Lu3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Lu3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Lu3+ atoms.