DOE OSTI2020
Li8NbS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two NbS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with fourteen 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 2.46–2.70 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with fourteen 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 2.46–2.71 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two NbS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.54 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent NbS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.48 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent NbS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.48 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two NbS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.55 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with fourteen 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 2.45–2.71 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with fourteen 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 2.45–2.71 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two NbS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.55 Å. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two NbS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.54 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with fourteen 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 2.45–2.71 Å. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent NbS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.48 Å. In the fourteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent NbS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.48 Å. In the fifteenth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with fourteen 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 2.45–2.72 Å. In the sixteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two NbS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.55 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three LiS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.32–2.39 Å. In the second Nb4+ site, Nb4+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three LiS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.33–2.39 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Nb4+ atom to form corner-sharing SLi4Nb trigonal bipyramids. In the second S2- site, S2- is bonded to four Li1+ and one Nb4+ atom to form corner-sharing SLi4Nb trigonal bipyramids. In the third S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Nb4+ atom. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Nb4+ atom. In the sixth S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the seventh S2- site, S2- is bonded to four Li1+ and one Nb4+ atom to form corner-sharing SLi4Nb trigonal bipyramids. In the eighth S2- site, S2- is bonded to four Li1+ and one Nb4+ atom to form corner-sharing SLi4Nb trigonal bipyramids. In the ninth S2- site, S2- is bonded to four Li1+ and one Nb4+ atom to form corner-sharing SLi4Nb trigonal bipyramids. In the tenth S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the eleventh S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the twelfth S2- site, S2- is bonded to four Li1+ and one Nb4+ atom to form corner-sharing SLi4Nb trigonal bipyramids.