DOI: 10.17188/1270659
title: Materials Data on Ag2Bi2S3Cl2 by Materials Project

description: Ag2Bi2S3Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to two Ag1+, two S2-, and two Cl1- atoms. There are one shorter (3.04 Å) and one longer (3.09 Å) Ag–Ag bond lengths. There are one shorter (2.46 Å) and one longer (2.47 Å) Ag–S bond lengths. There are one shorter (2.93 Å) and one longer (2.94 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to two Ag1+, two S2-, and two Cl1- atoms. There are one shorter (3.05 Å) and one longer (3.08 Å) Ag–Ag bond lengths. Both Ag–S bond lengths are 2.46 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Ag–Cl bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to two Ag1+ and six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–3.44 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two Ag1+ and six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.61–3.32 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three S2- and four Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.64–2.70 Å. There are a spread of Bi–Cl bond distances ranging from 2.94–3.56 Å. In the second Bi3+ site, Bi3+ is bonded to three S2- and four Cl1- atoms to form distorted edge-sharing BiS3Cl4 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.65–2.71 Å. There are a spread of Bi–Cl bond distances ranging from 2.93–3.38 Å. In the third Bi3+ site, Bi3+ is bonded to three S2- and four Cl1- atoms to form distorted edge-sharing BiS3Cl4 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.64–2.70 Å. There are a spread of Bi–Cl bond distances ranging from 2.93–3.42 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three S2- and four Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.69 Å. There are a spread of Bi–Cl bond distances ranging from 2.94–3.54 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two Bi3+ atoms to form distorted corner-sharing SAg2Bi2 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ag1+ and two Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and two Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ag1+ and two Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and two Bi3+ atoms. In the sixth S2- site, S2- is bonded to two Ag1+ and two Bi3+ atoms to form distorted corner-sharing SAg2Bi2 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ag1+ and four Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Ag1+ and four Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ag1+ and four Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Ag1+ and four Bi3+ atoms.