Materials Data on AgBi2S3Cl by Materials Project

Abstract

AgBi2S3Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with six BiS5Cl2 pentagonal bipyramids, edges with four equivalent AgS6 octahedra, and edges with six BiS5Cl2 pentagonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.76–2.85 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five S2- and two equivalent Cl1- atoms to form distorted BiS5Cl2 pentagonal bipyramids that share corners with four equivalent AgS6 octahedra, corners with two equivalent BiS4Cl3 pentagonal bipyramids, edges with four equivalent AgS6 octahedra, edges with five BiS5Cl2 pentagonal bipyramids, and faces with two equivalent BiS5Cl2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Bi–S bond distances ranging from 2.61–2.88 Å. Both Bi–Cl bond lengths are 3.32 Å. In the second Bi3+ site, Bi3+ is bonded to four S2- and three equivalent Cl1- atoms to form distorted BiS4Cl3 pentagonal bipyramids that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS5Cl2 pentagonal bipyramids, edges with two equivalent AgS6 octahedra, and edges with nine BiS5Cl2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Bi–S bond distances ranging from 2.69–2.92 Å. There are two shorter (3.03 Å) and one longer (3.29 Å) Bi–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+ and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi3+ atoms to form distorted edge-sharing SAg2Bi3 square pyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three Bi3+ atoms. Cl1- is bonded in a 5-coordinate geometry to five Bi3+ atoms.