U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li(NiS2)2 by Materials Project
Abstract
Li(NiS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with four equivalent NiS6 octahedra. There are four shorter (2.42 Å) and two longer (2.43 Å) Li–S bond lengths. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent LiS6 octahedra and corners with six equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are two shorter (2.16 Å) and two longer (2.17 Å) Ni–S bond lengths. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent LiS6 octahedra. There are two shorter (2.29 Å) and four longer (2.32 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Li1+ and three Ni+3.50+ atoms to form a mixture of distorted edgemore »
- Publication Date:
- Other Number(s):
- mvc-16745
- 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(NiS2)2; Li-Ni-S; crystal structure
- OSTI Identifier:
- 1319927
- DOI:
- https://doi.org/10.17188/1319927
Citation Formats
Materials Data on Li(NiS2)2 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1319927.
Materials Data on Li(NiS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1319927
2014.
"Materials Data on Li(NiS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1319927. https://www.osti.gov/servlets/purl/1319927. Pub date:Mon Sep 08 00:00:00 EDT 2014
@article{osti_1319927,
title = {Materials Data on Li(NiS2)2 by Materials Project},
abstractNote = {Li(NiS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with four equivalent NiS6 octahedra. There are four shorter (2.42 Å) and two longer (2.43 Å) Li–S bond lengths. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent LiS6 octahedra and corners with six equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are two shorter (2.16 Å) and two longer (2.17 Å) Ni–S bond lengths. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent LiS6 octahedra. There are two shorter (2.29 Å) and four longer (2.32 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Li1+ and three Ni+3.50+ atoms to form a mixture of distorted edge and corner-sharing SLiNi3 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Ni+3.50+ atoms.},
doi = {10.17188/1319927},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Sep 08 00:00:00 EDT 2014},
month = {Mon Sep 08 00:00:00 EDT 2014}
}