Materials Data on Li3NbS4 by Materials Project
Li3NbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with two equivalent NbS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with six equivalent LiS4 trigonal pyramids, an edgeedge with one NbS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.56–2.65 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with three equivalent NbS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with four equivalent LiS4 trigonal pyramids, an edgeedge with one NbS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.58–2.91 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with three equivalent LiS5 trigonal bipyramids, corners with four equivalent LiS4 trigonal pyramids, an edgeedge with one LiS5 trigonal bipyramid, and edges with two equivalent LiS4 trigonal pyramids. There are one shorter (2.25 Å) and three longer (2.31 Å) Nb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Nb5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Nb5+ atom. In the third S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form edge-sharing SLi5Nb octahedra.
- 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:
- 1298628
- Report Number(s):
- mp-769048
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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