Materials Data on Li3BiS3 by Materials Project

Abstract

Li3BiS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted corner and edge-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.28–2.98 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–2.86 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.32–2.65 Å. Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.42 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Li1+ and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to five Li1+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and two equivalent Bi3+ atoms.