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Title: Materials Data on Mn(CuS)2 by Materials Project

Abstract

Mn(CuS)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 9-coordinate geometry to three equivalent Cu1+ and six S2- atoms. All Mn–Cu bond lengths are 2.49 Å. There are three shorter (2.60 Å) and three longer (2.82 Å) Mn–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to two equivalent Mn2+ and four S2- atoms. There are two shorter (2.33 Å) and two longer (2.44 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.37 Å. In the third Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1222040
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; Mn(CuS)2; Cu-Mn-S
OSTI Identifier:
1737980
DOI:
https://doi.org/10.17188/1737980

Citation Formats

The Materials Project. Materials Data on Mn(CuS)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1737980.
The Materials Project. Materials Data on Mn(CuS)2 by Materials Project. United States. doi:https://doi.org/10.17188/1737980
The Materials Project. 2020. "Materials Data on Mn(CuS)2 by Materials Project". United States. doi:https://doi.org/10.17188/1737980. https://www.osti.gov/servlets/purl/1737980. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1737980,
title = {Materials Data on Mn(CuS)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn(CuS)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 9-coordinate geometry to three equivalent Cu1+ and six S2- atoms. All Mn–Cu bond lengths are 2.49 Å. There are three shorter (2.60 Å) and three longer (2.82 Å) Mn–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to two equivalent Mn2+ and four S2- atoms. There are two shorter (2.33 Å) and two longer (2.44 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.37 Å. In the third Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms.},
doi = {10.17188/1737980},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}