Materials Data on Li7(SbS)2 by Materials Project

Abstract

Li7(SbS)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.86 Å) and one longer (2.95 Å) Li–Sb bond lengths. There are one shorter (2.41 Å) and one longer (2.48 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.86 Å) and one longer (2.97 Å) Li–Sb bond lengths. There are one shorter (2.42 Å) and one longer (2.48 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.72 Å) and one longer (2.80 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.40 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.90 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.43 Å) and one longer (2.44 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.90 Å) and one longer (2.99 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.41 Å. In the sixth Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 trigonal pyramids. There are one shorter (2.87 Å) and one longer (3.05 Å) Li–Sb bond lengths. There are one shorter (2.48 Å) and one longer (2.52 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 trigonal pyramids. There are one shorter (2.87 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.48 Å) and one longer (2.53 Å) Li–S bond lengths. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to seven Li1+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.79 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to seven Li1+ and one Sb+1.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to seven Li1+ atoms to form a mixture of distorted corner and edge-sharing SLi7 pentagonal bipyramids. In the second S2- site, S2- is bonded to seven Li1+ atoms to form a mixture of distorted corner and edge-sharing SLi7 pentagonal bipyramids.