DOI: 10.17188/1283116
title: Materials Data on Bi7(S3Cl)3 by Materials Project

description: Bi7(S3Cl)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five S2- and one Cl1- atom to form distorted BiS5Cl octahedra that share corners with two equivalent BiS6 octahedra, corners with two equivalent BiS2Cl2 trigonal pyramids, and edges with two equivalent BiS5Cl octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–S bond distances ranging from 2.55–2.92 Å. The Bi–Cl bond length is 3.29 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.68–3.26 Å. The Bi–Cl bond length is 2.64 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.56–2.97 Å. The Bi–Cl bond length is 3.54 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) Bi–S bond lengths. Both Bi–Cl bond lengths are 2.90 Å. In the fifth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS5Cl octahedra and edges with two equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–S bond distances ranging from 2.74–2.96 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.38 Å. Both Bi–Cl bond lengths are 3.51 Å. In the seventh Bi3+ site, Bi3+ is bonded to two S2- and two equivalent Cl1- atoms to form BiS2Cl2 trigonal pyramids that share corners with two equivalent BiS5Cl octahedra and corners with two equivalent BiS2Cl2 trigonal pyramids. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.57 Å) and one longer (2.63 Å) Bi–S bond lengths. Both Bi–Cl bond lengths are 2.80 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to four Bi3+ atoms to form SBi4 trigonal pyramids that share a cornercorner with one SBi5 square pyramid and corners with two equivalent SBi4 trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two Bi3+ atoms. In the fifth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 trigonal pyramid and edges with two equivalent SBi5 square pyramids. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to three Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Bi3+ atoms.