Materials Data on Li7NbS6 by Materials Project

Abstract

Li7NbS6 crystallizes in the cubic P2_13 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 tetrahedra that share corners with two equivalent NbS4 tetrahedra, corners with twelve LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.50–2.61 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent NbS4 tetrahedra, corners with eight LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.60 Å. In the third Li1+ site, Li1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) Li–S bond lengths. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with twelve LiS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.29 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the second S2- site, S2- is bonded to three Li1+ and one Nb5+ atom to form distorted SLi3Nb trigonal pyramids that share corners with three equivalent SLi7 pentagonal bipyramids and corners with six SLi3Nb trigonal pyramids. In the third S2- site, S2- is bonded to three equivalent Li1+ and one Nb5+ atom to form SLi3Nb trigonal pyramids that share corners with three equivalent SLi7 pentagonal bipyramids and corners with six equivalent SLi3Nb trigonal pyramids. In the fourth S2- site, S2- is bonded to seven Li1+ atoms to form distorted corner-sharing SLi7 pentagonal bipyramids.