Materials Data on LiBiS2 by Materials Project

Abstract

LiBiS2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.79 Å) and two longer (2.81 Å) Li–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–S bond distances ranging from 2.79–2.84 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SLi3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SLi3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.