Materials Data on BiS2 by Materials Project

Abstract

BiS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S+1.50- atoms. There are a spread of Bi–S bond distances ranging from 2.64–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S+1.50- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.36 Å. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Bi3+ and one S+1.50- atom. The S–S bond length is 2.07 Å. In the second S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one S+1.50- atom. The S–S bond length is 2.06 Å. In the third S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.