Materials Data on CsCuS6 by Materials Project

Abstract

CsCuS6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to fourteen S+0.67- atoms. There are a spread of Cs–S bond distances ranging from 3.76–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+0.67- atoms. There are a spread of Cs–S bond distances ranging from 3.69–4.14 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four S+0.67- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.42 Å. In the second Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four S+0.67- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.44 Å. There are twelve inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to three Cs1+, two Cu3+, and one S+0.67- atom. The S–S bond length is 2.11 Å. In the second S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two Cs1+ and two S+0.67- atoms. The S–S bond length is 2.05 Å. In the third S+0.67- site, S+0.67- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two S+0.67- atoms. The S–S bond length is 2.11 Å. In the fourth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two S+0.67- atoms. The S–S bond length is 2.05 Å. In the fifth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two Cs1+ and two S+0.67- atoms. The S–S bond length is 2.10 Å. In the sixth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to three Cs1+, two equivalent Cu3+, and one S+0.67- atom. In the seventh S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Cu3+, and one S+0.67- atom. The S–S bond length is 2.11 Å. In the eighth S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.67- atoms. The S–S bond length is 2.07 Å. In the ninth S+0.67- site, S+0.67- is bonded in a distorted water-like geometry to one Cs1+ and two S+0.67- atoms. The S–S bond length is 2.10 Å. In the tenth S+0.67- site, S+0.67- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two S+0.67- atoms. The S–S bond length is 2.07 Å. In the eleventh S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.67- atoms. The S–S bond length is 2.09 Å. In the twelfth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two Cs1+, two equivalent Cu3+, and one S+0.67- atom.