Materials Data on Li3BiS3 by Materials Project

Abstract

Li3BiS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Li–S bond lengths are 2.40 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form distorted LiS6 octahedra that share corners with three equivalent BiS6 octahedra, corners with six equivalent LiS6 octahedra, edges with three equivalent BiS6 octahedra, and a faceface with one BiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are three shorter (2.67 Å) and three longer (2.94 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (2.57 Å) and three longer (3.14 Å) Li–S bond lengths. Bi3+ is bonded to six equivalent S2- atoms to form distorted BiS6 octahedra that share corners with three equivalent LiS6 octahedra, corners with six equivalent BiS6 octahedra, edges with three equivalent LiS6 octahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are three shorter (2.77 Å) and three longer (2.89 Å) Bi–S bond lengths. S2- is bonded in a 7-coordinate geometry to five Li1+ and two equivalent Bi3+ atoms.