Materials Data on Cu3BiS3 by Materials Project

Abstract

Cu3BiS3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.33 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.32 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.33 Å. Bi3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.62 Å) and one longer (2.64 Å) Bi–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom.