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Title: Materials Data on Mg4Se3S by Materials Project

Abstract

Mg4Se3S is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to one Se2- and three equivalent S2- atoms to form corner-sharing MgSeS3 tetrahedra. The Mg–Se bond length is 2.61 Å. All Mg–S bond lengths are 2.54 Å. In the second Mg2+ site, Mg2+ is bonded to four Se2- atoms to form corner-sharing MgSe4 tetrahedra. All Mg–Se bond lengths are 2.58 Å. In the third Mg2+ site, Mg2+ is bonded to four Se2- atoms to form corner-sharing MgSe4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.59 Å) Mg–Se bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to three equivalent Se2- and one S2- atom to form corner-sharing MgSe3S tetrahedra. All Mg–Se bond lengths are 2.59 Å. The Mg–S bond length is 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Mg2+ atoms to form SeMg4 tetrahedra that share corners with three equivalent SMg4 tetrahedra and corners with nine SeMg4 tetrahedra. In the second Se2- site, Se2- is bonded to four Mg2+ atoms to form corner-sharing SeMg4 tetrahedra.more » In the third Se2- site, Se2- is bonded to four Mg2+ atoms to form SeMg4 tetrahedra that share corners with three equivalent SMg4 tetrahedra and corners with nine SeMg4 tetrahedra. S2- is bonded to four Mg2+ atoms to form SMg4 tetrahedra that share corners with six SeMg4 tetrahedra and corners with six equivalent SMg4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1222134
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; Mg4Se3S; Mg-S-Se
OSTI Identifier:
1731357
DOI:
https://doi.org/10.17188/1731357

Citation Formats

The Materials Project. Materials Data on Mg4Se3S by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731357.
The Materials Project. Materials Data on Mg4Se3S by Materials Project. United States. doi:https://doi.org/10.17188/1731357
The Materials Project. 2020. "Materials Data on Mg4Se3S by Materials Project". United States. doi:https://doi.org/10.17188/1731357. https://www.osti.gov/servlets/purl/1731357. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1731357,
title = {Materials Data on Mg4Se3S by Materials Project},
author = {The Materials Project},
abstractNote = {Mg4Se3S is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to one Se2- and three equivalent S2- atoms to form corner-sharing MgSeS3 tetrahedra. The Mg–Se bond length is 2.61 Å. All Mg–S bond lengths are 2.54 Å. In the second Mg2+ site, Mg2+ is bonded to four Se2- atoms to form corner-sharing MgSe4 tetrahedra. All Mg–Se bond lengths are 2.58 Å. In the third Mg2+ site, Mg2+ is bonded to four Se2- atoms to form corner-sharing MgSe4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.59 Å) Mg–Se bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to three equivalent Se2- and one S2- atom to form corner-sharing MgSe3S tetrahedra. All Mg–Se bond lengths are 2.59 Å. The Mg–S bond length is 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Mg2+ atoms to form SeMg4 tetrahedra that share corners with three equivalent SMg4 tetrahedra and corners with nine SeMg4 tetrahedra. In the second Se2- site, Se2- is bonded to four Mg2+ atoms to form corner-sharing SeMg4 tetrahedra. In the third Se2- site, Se2- is bonded to four Mg2+ atoms to form SeMg4 tetrahedra that share corners with three equivalent SMg4 tetrahedra and corners with nine SeMg4 tetrahedra. S2- is bonded to four Mg2+ atoms to form SMg4 tetrahedra that share corners with six SeMg4 tetrahedra and corners with six equivalent SMg4 tetrahedra.},
doi = {10.17188/1731357},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}