Materials Data on Cs2SnS14 by Materials Project
Cs2SnS14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+0.29- atoms. There are a spread of Cs–S bond distances ranging from 3.71–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to thirteen S+0.29- atoms. There are a spread of Cs–S bond distances ranging from 3.67–4.21 Å. Sn2+ is bonded in an octahedral geometry to six S+0.29- atoms. There are a spread of Sn–S bond distances ranging from 2.64–2.66 Å. There are fourteen inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.04 Å. In the second S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to one Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.06 Å. In the third S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to two Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.06 Å. In the fourth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two S+0.29- atoms. The S–S bond length is 2.08 Å. In the fifth S+0.29- site, S+0.29- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.04 Å. In the sixth S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.29- atoms. The S–S bond length is 2.06 Å. In the seventh S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to one Cs1+ and two S+0.29- atoms. The S–S bond length is 2.07 Å. In the eighth S+0.29- site, S+0.29- is bonded in a 3-coordinate geometry to one Cs1+ and two S+0.29- atoms. The S–S bond length is 2.07 Å. In the ninth S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to two Cs1+, one Sn2+, and one S+0.29- atom. In the tenth S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. The S–S bond length is 2.08 Å. In the eleventh S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to two Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.05 Å. In the twelfth S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.29- atoms. The S–S bond length is 2.08 Å. In the thirteenth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two Cs1+ and two S+0.29- atoms. In the fourteenth S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to one Cs1+ and two S+0.29- atoms.