Materials Data on CsAgSb4S7 by Materials Project

CsAgSb4S7 crystallizes in the monoclinic C2/c 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 twelve S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.78–3.92 Å. Ag1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.35 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.15 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.95 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.05 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.96 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Ag1+, and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, one Ag1+, and three Sb3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Cs1+, two equivalent Ag1+, and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and three Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, one Ag1+, and three Sb3+ atoms.