Materials Data on Li2BiS3 by Materials Project

Abstract

Li2BiS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S+1.67- atoms to form LiS5 trigonal bipyramids that share corners with two equivalent BiS6 octahedra, corners with three equivalent LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with four equivalent BiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and edges with three equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–73°. There are a spread of Li–S bond distances ranging from 2.48–2.86 Å. In the second Li1+ site, Li1+ is bonded to four S+1.67- atoms to form distorted LiS4 tetrahedra that share corners with four equivalent BiS6 octahedra, corners with three equivalent LiS5 trigonal bipyramids, edges with two equivalent BiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–86°. There are a spread of Li–S bond distances ranging from 2.39–2.64 Å. Bi3+ is bonded to six S+1.67- atoms to form distorted BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with two equivalent BiS6 octahedra, edges with two equivalent LiS4 tetrahedra, and edges with four equivalent LiS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Bi–S bond distances ranging from 2.69–3.33 Å. There are three inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent Bi3+ atoms. In the second S+1.67- site, S+1.67- is bonded to three Li1+ and two equivalent Bi3+ atoms to form distorted SLi3Bi2 square pyramids that share a cornercorner with one SLi4Bi2 octahedra, corners with two equivalent SLi3Bi2 square pyramids, edges with five equivalent SLi4Bi2 octahedra, and an edgeedge with one SLi3Bi2 square pyramid. The corner-sharing octahedral tilt angles are 21°. In the third S+1.67- site, S+1.67- is bonded to four Li1+ and two equivalent Bi3+ atoms to form distorted SLi4Bi2 octahedra that share corners with two equivalent SLi4Bi2 octahedra, a cornercorner with one SLi3Bi2 square pyramid, edges with three equivalent SLi4Bi2 octahedra, and edges with five equivalent SLi3Bi2 square pyramids. The corner-sharing octahedral tilt angles are 12°.