U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiNiS2 by Materials Project
Abstract
LiNiS2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Li–S bond distances ranging from 2.57–2.61 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Li–S bond distances ranging from 2.55–2.62 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve LiS6 octahedra, edges with six NiS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (2.32 Å) and three longer (2.33 Å) Ni–S bond lengths. In the second Ni3+ site,more »
- Publication Date:
- Other Number(s):
- mp-754727
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Li-Ni-S; LiNiS2; crystal structure
- OSTI Identifier:
- 1289534
- DOI:
- https://doi.org/10.17188/1289534
Citation Formats
Materials Data on LiNiS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289534.
Materials Data on LiNiS2 by Materials Project. United States. doi:https://doi.org/10.17188/1289534
2020.
"Materials Data on LiNiS2 by Materials Project". United States. doi:https://doi.org/10.17188/1289534. https://www.osti.gov/servlets/purl/1289534. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1289534,
title = {Materials Data on LiNiS2 by Materials Project},
abstractNote = {LiNiS2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Li–S bond distances ranging from 2.57–2.61 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Li–S bond distances ranging from 2.55–2.62 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve LiS6 octahedra, edges with six NiS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (2.32 Å) and three longer (2.33 Å) Ni–S bond lengths. In the second Ni3+ site, Ni3+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve LiS6 octahedra, edges with six NiS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are four shorter (2.32 Å) and two longer (2.33 Å) Ni–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni3+ atoms.},
doi = {10.17188/1289534},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}