Materials Data on Li4Bi2S7 by Materials Project

Abstract

Li4Bi2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing LiS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.51–2.70 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.81 Å. Bi5+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.54–2.92 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and one Bi5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ atoms. In the third S2- site, S2- is bonded in a distorted octahedral geometry to four Li1+ and two equivalent Bi5+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Bi5+ atoms.