Materials Data on Li3BiS3 by Materials Project

Abstract

Li3BiS3 is Spinel-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with two equivalent BiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Li–S bond distances ranging from 2.46–2.51 Å. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent BiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.77 Å) and three longer (2.92 Å) Bi–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Bi3+ atoms.