U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(CoS2)4 by Materials Project
Abstract
Ca(CoS2)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 CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Ca–S bond lengths are 2.66 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Co–S bond lengths are 2.23 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six CoS6 octahedra. All Co–S bond lengths are 2.29 Å. 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 Co+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co+3.50+ atoms.
- Publication Date:
- Other Number(s):
- mvc-62
- 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; Ca(CoS2)4; Ca-Co-S; crystal structure
- OSTI Identifier:
- 1321952
- DOI:
- https://doi.org/10.17188/1321952
Citation Formats
Materials Data on Ca(CoS2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1321952.
Materials Data on Ca(CoS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1321952
2020.
"Materials Data on Ca(CoS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1321952. https://www.osti.gov/servlets/purl/1321952. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1321952,
title = {Materials Data on Ca(CoS2)4 by Materials Project},
abstractNote = {Ca(CoS2)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 CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Ca–S bond lengths are 2.66 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Co–S bond lengths are 2.23 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six CoS6 octahedra. All Co–S bond lengths are 2.29 Å. 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 Co+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co+3.50+ atoms.},
doi = {10.17188/1321952},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}