Materials Data on Li3SbS3 by Materials Project

Abstract

Li3SbS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with two equivalent LiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, corners with three equivalent LiS4 trigonal pyramids, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.52–2.80 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with five equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.44–2.50 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with five equivalent LiS4 tetrahedra, corners with three equivalent LiS5 trigonal bipyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.44–2.60 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.49 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form distorted SLi4Sb trigonal bipyramids that share corners with two equivalent SLi5Sb pentagonal pyramids, corners with four equivalent SLi4Sb square pyramids, corners with two equivalent SLi4Sb trigonal bipyramids, edges with three equivalent SLi5Sb pentagonal pyramids, and an edgeedge with one SLi4Sb square pyramid. In the second S2- site, S2- is bonded to five Li1+ and one Sb3+ atom to form distorted SLi5Sb pentagonal pyramids that share corners with four equivalent SLi5Sb pentagonal pyramids, corners with three equivalent SLi4Sb square pyramids, corners with two equivalent SLi4Sb trigonal bipyramids, edges with two equivalent SLi4Sb square pyramids, and edges with three equivalent SLi4Sb trigonal bipyramids. In the third S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form distorted SLi4Sb square pyramids that share corners with three equivalent SLi5Sb pentagonal pyramids, corners with two equivalent SLi4Sb square pyramids, corners with four equivalent SLi4Sb trigonal bipyramids, edges with two equivalent SLi5Sb pentagonal pyramids, and an edgeedge with one SLi4Sb trigonal bipyramid.