U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg(MnS2)4 by Materials Project
Abstract
Mg(MnS2)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 MnS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Mg–S bond lengths are 2.52 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Mn–S bond lengths are 2.40 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six S2- atoms to form MnS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six MnS6 octahedra. There are four shorter (2.36 Å) and two longer (2.37 Å) Mn–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 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.
- Authors:
- Publication Date:
- Other Number(s):
- mvc-11272
- 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; Mg(MnS2)4; Mg-Mn-S
- OSTI Identifier:
- 1318158
- DOI:
- https://doi.org/10.17188/1318158
Citation Formats
The Materials Project. Materials Data on Mg(MnS2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318158.
The Materials Project. Materials Data on Mg(MnS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1318158
The Materials Project. 2020.
"Materials Data on Mg(MnS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1318158. https://www.osti.gov/servlets/purl/1318158. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1318158,
title = {Materials Data on Mg(MnS2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg(MnS2)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 MnS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Mg–S bond lengths are 2.52 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Mn–S bond lengths are 2.40 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six S2- atoms to form MnS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six MnS6 octahedra. There are four shorter (2.36 Å) and two longer (2.37 Å) Mn–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 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 = {10.17188/1318158},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}