Materials Data on Li3BiS3 by Materials Project

Abstract

Li3BiS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with five LiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.94 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with seven LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.43–2.48 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with seven LiS4 tetrahedra, corners with three equivalent LiS5 trigonal bipyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.44–2.55 Å. Bi3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Bi–S bond distances ranging from 2.57–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Bi3+ atom to form distorted corner-sharing SLi4Bi square pyramids.