Materials Data on Li7NbS6 by Materials Project

Abstract

Li7NbS6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one NbS4 tetrahedra, corners with eight LiS4 tetrahedra, an edgeedge with one NbS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–3.10 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.49–3.22 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.52 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent NbS4 tetrahedra, corners with six LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.53–2.66 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent NbS4 tetrahedra, corners with three LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with three LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.49–2.52 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with seven LiS4 tetrahedra, corners with three equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one NbS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.94 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with six LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS4 tetrahedra, an edgeedge with one NbS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.42–2.52 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Nb–S bond distances ranging from 2.28–2.30 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted pentagonal bipyramidal geometry to seven Li1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Nb5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom.