Materials Data on Li3NbS4 by Materials Project
Li3NbS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share a cornercorner with one NbS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS5 square pyramid, edges with two equivalent NbS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.58–3.00 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with four equivalent LiS5 square pyramids, corners with three equivalent NbS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one LiS5 square pyramid, 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 2.54–2.72 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share a cornercorner with one LiS5 square pyramid, corners with two equivalent NbS4 tetrahedra, corners with five equivalent LiS5 trigonal bipyramids, edges with two equivalent LiS5 square pyramids, and an edgeedge with one NbS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.89 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, corners with three equivalent LiS5 trigonal bipyramids, corners with two equivalent LiS4 trigonal pyramids, edges with two equivalent LiS5 square pyramids, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Nb–S bond distances ranging from 2.27–2.30 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Nb5+ atom. In the second 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 third S2- site, S2- is bonded to four Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SLi4Nb square pyramids. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to three 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:
- 1298621
- Report Number(s):
- mp-769038
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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