Materials Data on Li5BiS4 by Materials Project

Abstract

Li5BiS4 crystallizes in the orthorhombic Cmc2_1 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, edge, and face-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.60 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.44–2.61 Å. In the third 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 2.42–2.99 Å. Bi3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Bi–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom.