U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li(CrS2)2 by Materials Project
Abstract
Li(CrS2)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 CrS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with four equivalent CrS6 octahedra. There are a spread of Li–S bond distances ranging from 2.52–2.54 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with six equivalent LiS6 octahedra and corners with six equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are two shorter (2.18 Å) and two longer (2.27 Å) Cr–S bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CrS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent LiS6 octahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the second S2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-16755
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Li(CrS2)2; Cr-Li-S
- OSTI Identifier:
- 1319931
- DOI:
- https://doi.org/10.17188/1319931
Citation Formats
The Materials Project. Materials Data on Li(CrS2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1319931.
The Materials Project. Materials Data on Li(CrS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1319931
The Materials Project. 2020.
"Materials Data on Li(CrS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1319931. https://www.osti.gov/servlets/purl/1319931. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1319931,
title = {Materials Data on Li(CrS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li(CrS2)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 CrS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with four equivalent CrS6 octahedra. There are a spread of Li–S bond distances ranging from 2.52–2.54 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with six equivalent LiS6 octahedra and corners with six equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are two shorter (2.18 Å) and two longer (2.27 Å) Cr–S bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CrS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent LiS6 octahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Cr+3.50+ atoms.},
doi = {10.17188/1319931},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}