U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg(CoS2)4 by Materials Project
Abstract
Mg(CoS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mg–S bond lengths are 2.52 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 MgS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Co–S bond lengths are 2.26 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 MgS6 octahedra and edges with six CoS6 octahedra. There are four shorter (2.25 Å) and two longer (2.26 Å) Co–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 Mg2+ and three Co+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Co+3.50+ atoms.
- Publication Date:
- Other Number(s):
- mvc-11266
- 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; Co-Mg-S; Mg(CoS2)4; crystal structure
- OSTI Identifier:
- 1318156
- DOI:
- https://doi.org/10.17188/1318156
Citation Formats
Materials Data on Mg(CoS2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318156.
Materials Data on Mg(CoS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1318156
2020.
"Materials Data on Mg(CoS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1318156. https://www.osti.gov/servlets/purl/1318156. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1318156,
title = {Materials Data on Mg(CoS2)4 by Materials Project},
abstractNote = {Mg(CoS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mg–S bond lengths are 2.52 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 MgS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Co–S bond lengths are 2.26 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 MgS6 octahedra and edges with six CoS6 octahedra. There are four shorter (2.25 Å) and two longer (2.26 Å) Co–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 Mg2+ and three Co+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Co+3.50+ atoms.},
doi = {10.17188/1318156},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}