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Title: 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 8°. All Mg–S bond lengths are 2.58 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 MnS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six MnS6 octahedra. All Mn–S bond lengths are 2.35 Å. In the second 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 8°. All Mn–S bond lengths are 2.41 Å. 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.

Publication Date:
Other Number(s):
mvc-13559
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mg(MnS2)4; Mg-Mn-S
OSTI Identifier:
1318916
DOI:
https://doi.org/10.17188/1318916

Citation Formats

The Materials Project. Materials Data on Mg(MnS2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318916.
The Materials Project. Materials Data on Mg(MnS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1318916
The Materials Project. 2020. "Materials Data on Mg(MnS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1318916. https://www.osti.gov/servlets/purl/1318916. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1318916,
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 8°. All Mg–S bond lengths are 2.58 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 MnS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six MnS6 octahedra. All Mn–S bond lengths are 2.35 Å. In the second 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 8°. All Mn–S bond lengths are 2.41 Å. 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 = {10.17188/1318916},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}