U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(CrS2)4 by Materials Project
Abstract
Ca(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ca–S bond lengths are 2.69 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Cr–S bond lengths are 2.36 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six CrS6 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 Ca2+ and three Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.50+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mvc-11278
- 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; Ca(CrS2)4; Ca-Cr-S
- OSTI Identifier:
- 1339714
- DOI:
- https://doi.org/10.17188/1339714
Citation Formats
The Materials Project. Materials Data on Ca(CrS2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1339714.
The Materials Project. Materials Data on Ca(CrS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1339714
The Materials Project. 2020.
"Materials Data on Ca(CrS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1339714. https://www.osti.gov/servlets/purl/1339714. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1339714,
title = {Materials Data on Ca(CrS2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ca–S bond lengths are 2.69 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Cr–S bond lengths are 2.36 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six CrS6 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 Ca2+ and three Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.50+ atoms.},
doi = {10.17188/1339714},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}