Materials Data on Li2US3 by Materials Project

Abstract

Li2US3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six equivalent US6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.72 Å) and two longer (2.74 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.66 Å) and four longer (2.72 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Li–S bond distances ranging from 2.69–2.72 Å. U4+ is bonded to six S2- atoms to form US6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent US6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.68 Å) and two longer (2.69 Å) U–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing SLi4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to four Li1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing SLi4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.