Materials Data on Cu3Bi2S3Br2 by Materials Project

Abstract

Cu3Bi2S3Br2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to two equivalent S2- and two equivalent Br1- atoms. There are one shorter (2.24 Å) and one longer (2.33 Å) Cu–S bond lengths. There are one shorter (2.66 Å) and one longer (2.68 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to three S2- and one Br1- atom to form distorted corner-sharing CuS3Br tetrahedra. There are two shorter (2.27 Å) and one longer (2.28 Å) Cu–S bond lengths. The Cu–Br bond length is 2.81 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.23 Å) and two longer (2.24 Å) Cu–S bond lengths. There are two inequivalent Bi+2.50+ sites. In the first Bi+2.50+ site, Bi+2.50+ is bonded in a 7-coordinate geometry to three S2- and four Br1- atoms. There are one shorter (2.67 Å) and two longer (2.70 Å) Bi–S bond lengths. There are a spread of Bi–Br bond distances ranging from 3.26–3.41 Å. In the second Bi+2.50+ site, Bi+2.50+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent Br1- atoms. There are one shorter (2.66 Å) and one longer (2.70 Å) Bi–S bond lengths. There are one shorter (3.24 Å) and one longer (3.36 Å) Bi–Br bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cu1+ and one Bi+2.50+ atom to form distorted SCu4Bi trigonal bipyramids that share corners with four equivalent SCu2Bi2 tetrahedra and corners with four equivalent SCu4Bi trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Bi+2.50+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi2 tetrahedra. In the third S2- site, S2- is bonded to two Cu1+ and two equivalent Bi+2.50+ atoms to form distorted SCu2Bi2 tetrahedra that share corners with four SCu2Bi2 tetrahedra and corners with four equivalent SCu4Bi trigonal bipyramids. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Cu1+ and two equivalent Bi+2.50+ atoms.