Materials Data on LiSnSb by Materials Project

Abstract

LiSnSb crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two LiSnSb sheets oriented in the (0, 0, 1) direction. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of Li–Sb bond distances ranging from 2.79–2.82 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.80 Å) and two longer (2.82 Å) Li–Sb bond lengths. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (3.00 Å) and two longer (3.01 Å) Li–Sb bond lengths. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Sb3- atoms. There are two shorter (3.07 Å) and one longer (3.18 Å) Sn–Sb bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Sb3- atoms. There are two shorter (3.06 Å) and one longer (3.17 Å) Sn–Sb bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Sb3- atoms. All Sn–Sb bond lengths are 2.97 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Li1+ and three Sn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Li1+ and three Sn2+ atoms. In the third Sb3- site, Sb3- is bonded in a distorted trigonal planar geometry to three Li1+ and three Sn2+ atoms.