U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(MnS2)4 by Materials Project
Abstract
Ca(MnS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Ca–S bond lengths are 2.83 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six S2- atoms to form edge-sharing MnS6 octahedra. All Mn–S bond lengths are 2.34 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent S2- atoms to form edge-sharing MnS6 octahedra. All Mn–S bond lengths are 2.33 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 Mn+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.50+ atoms.
- Publication Date:
- Other Number(s):
- mvc-93
- 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(MnS2)4; Ca-Mn-S; crystal structure
- OSTI Identifier:
- 1323530
- DOI:
- https://doi.org/10.17188/1323530
Citation Formats
Materials Data on Ca(MnS2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1323530.
Materials Data on Ca(MnS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1323530
2020.
"Materials Data on Ca(MnS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1323530. https://www.osti.gov/servlets/purl/1323530. Pub date:Wed Jul 22 04:00:00 UTC 2020
@article{osti_1323530,
title = {Materials Data on Ca(MnS2)4 by Materials Project},
abstractNote = {Ca(MnS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Ca–S bond lengths are 2.83 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six S2- atoms to form edge-sharing MnS6 octahedra. All Mn–S bond lengths are 2.34 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent S2- atoms to form edge-sharing MnS6 octahedra. All Mn–S bond lengths are 2.33 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 Mn+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.50+ atoms.},
doi = {10.17188/1323530},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 04:00:00 UTC 2020},
month = {Wed Jul 22 04:00:00 UTC 2020}
}