Materials Data on Li7NbS6 by Materials Project
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 four 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 2.46–3.11 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 2.53–3.20 Å. In the third 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 three equivalent LiS5 trigonal bipyramids, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.54 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.47 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.35–2.51 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent NbS4 tetrahedra, corners with five LiS4 tetrahedra, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.52–2.77 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent NbS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, 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 2.45–2.53 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with six LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, and an edgeedge with one LiS5 trigonal bipyramid. There are two shorter (2.28 Å) and two longer (2.29 Å) Nb–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the second S2- site, S2- is bonded to six Li1+ atoms to form a mixture of distorted edge and corner-sharing SLi6 pentagonal pyramids. 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 5-coordinate geometry to four Li1+ and one Nb5+ atom. In the fifth S2- site, S2- is bonded to four Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SLi4Nb trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Nb5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1298587
- Report Number(s):
- mp-768982
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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