Materials Data on Li3AsS3 by Materials Project
Li3AsS3 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 four S2- atoms to form 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 2.44–2.58 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 2.45–2.51 Å. In the third 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 2.49–2.78 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.30 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one As3+ atom to form distorted SLi4As trigonal bipyramids that share corners with two equivalent SLi5As pentagonal pyramids, corners with four equivalent SLi4As square pyramids, corners with two equivalent SLi4As trigonal bipyramids, edges with three equivalent SLi5As pentagonal pyramids, and an edgeedge with one SLi4As square pyramid. In the second S2- site, S2- is bonded to four Li1+ and one As3+ atom to form distorted SLi4As square pyramids that share corners with three equivalent SLi5As pentagonal pyramids, corners with two equivalent SLi4As square pyramids, corners with four equivalent SLi4As trigonal bipyramids, edges with two equivalent SLi5As pentagonal pyramids, and an edgeedge with one SLi4As trigonal bipyramid. In the third S2- site, S2- is bonded to five Li1+ and one As3+ atom to form distorted SLi5As pentagonal pyramids that share corners with four equivalent SLi5As pentagonal pyramids, corners with three equivalent SLi4As square pyramids, corners with two equivalent SLi4As trigonal bipyramids, edges with two equivalent SLi4As square pyramids, and edges with three equivalent SLi4As trigonal bipyramids.