Materials Data on Li3AuS2 by Materials Project

Abstract

Li3AuS2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Au1+ and four equivalent S2- atoms. Both Li–Au bond lengths are 3.02 Å. There are two shorter (2.49 Å) and two longer (2.53 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form distorted edge-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.55 Å. Au1+ is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.35 Å. S2- is bonded in a 7-coordinate geometry to six Li1+ and one Au1+ atom.