Materials Data on Li2NbS3 by Materials Project
Li2NbS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent NbS6 octahedra, edges with four equivalent NbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are four shorter (2.59 Å) and two longer (2.63 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent NbS6 octahedra, edges with four equivalent NbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.59 Å) and four longer (2.61 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six equivalent NbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are two shorter (2.54 Å) and four longer (2.59 Å) Li–S bond lengths. Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent NbS6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–S bond distances ranging from 2.45–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Nb4+ atoms to form a mixture of edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second S2- site, S2- is bonded to four Li1+ and two equivalent Nb4+ atoms to form a mixture of edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
- 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:
- 1289550
- Report Number(s):
- mp-754779
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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