Materials Data on Cs2As8S13 by Materials Project
Cs2As8S13 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.13 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.68–3.98 Å. There are eight inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.34 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.36 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.21 Å) and two longer (2.35 Å) As–S bond lengths. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.30–2.33 Å. In the fifth As3+ site, As3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.28–3.00 Å. In the sixth As3+ site, As3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.32 Å) As–S bond lengths. In the seventh As3+ site, As3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.30–2.91 Å. In the eighth As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.35 Å. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Cs1+ and three As3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Cs1+ and one As3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two As3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two As3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two As3+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two As3+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and two As3+ atoms. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Cs1+ and two As3+ atoms. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one Cs1+ and two As3+ atoms. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two As3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two As3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two As3+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted water-like geometry to one Cs1+ and two As3+ atoms.