Materials Data on Li2SbS2 by Materials Project

Abstract

Li2SbS2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a water-like geometry to two S atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in an L-shaped geometry to two S atoms. There are one shorter (2.51 Å) and one longer (2.60 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Li–S bond distances ranging from 2.46–2.66 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two Sb2- and three S atoms. Both Li–Sb bond lengths are 2.97 Å. There are a spread of Li–S bond distances ranging from 2.43–2.47 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 3-coordinate geometry to one Li1+ and two S atoms. There are one shorter (2.44 Å) and one longer (2.50 Å) Sb–S bond lengths. In the second Sb2- site, Sb2- is bonded in a 3-coordinate geometry to one Li1+ and two S atoms. There are one shorter (2.45 Å) and one longer (2.50 Å) Sb–S bond lengths. There are four inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to three Li1+ and one Sb2- atom. In the second S site, S is bonded in a 3-coordinate geometry to two Li1+ and one Sb2- atom. In the third S site, S is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Sb2- atom. In the fourth S site, S is bonded in a 3-coordinate geometry to two Li1+ and one Sb2- atom.