Materials Data on Ba2CuAg3(SnS4)2 by Materials Project

Abstract

Ba2Ag3Cu(SnS4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.32–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.32–3.43 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.03 Å. In the second Ag1+ site, Ag1+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.03 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.47–2.87 Å. Cu1+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.82 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.43–2.45 Å. In the second Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.42–2.45 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+, two Ag1+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+, one Ag1+, one Cu1+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Ag1+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ag1+, one Cu1+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+, one Ag1+, one Cu1+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+, two Ag1+, and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Ag1+, and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ag1+, one Cu1+, and one Sn4+ atom.