Materials Data on Li2BiS2 by Materials Project

Abstract

Li2BiS2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 2.38–2.54 Å. In the second 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 2.38–2.53 Å. Bi2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.81–2.84 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Bi2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Bi2+ atoms.