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Title: Materials Data on MgS3 by Materials Project

Abstract

MgS3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg2+ is bonded to six S+0.67- atoms to form a mixture of edge and corner-sharing MgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Mg–S bond distances ranging from 2.62–2.76 Å. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a distorted see-saw-like geometry to four S+0.67- atoms. There are two shorter (2.24 Å) and two longer (2.53 Å) S–S bond lengths. In the second S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and two equivalent S+0.67- atoms. In the third S+0.67- site, S+0.67- is bonded to four equivalent Mg2+ and two equivalent S+0.67- atoms to form a mixture of distorted edge and corner-sharing SMg4S2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.

Authors:
Publication Date:
Other Number(s):
mp-1185949
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; MgS3; Mg-S
OSTI Identifier:
1708294
DOI:
https://doi.org/10.17188/1708294

Citation Formats

The Materials Project. Materials Data on MgS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708294.
The Materials Project. Materials Data on MgS3 by Materials Project. United States. doi:https://doi.org/10.17188/1708294
The Materials Project. 2020. "Materials Data on MgS3 by Materials Project". United States. doi:https://doi.org/10.17188/1708294. https://www.osti.gov/servlets/purl/1708294. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1708294,
title = {Materials Data on MgS3 by Materials Project},
author = {The Materials Project},
abstractNote = {MgS3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg2+ is bonded to six S+0.67- atoms to form a mixture of edge and corner-sharing MgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Mg–S bond distances ranging from 2.62–2.76 Å. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a distorted see-saw-like geometry to four S+0.67- atoms. There are two shorter (2.24 Å) and two longer (2.53 Å) S–S bond lengths. In the second S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and two equivalent S+0.67- atoms. In the third S+0.67- site, S+0.67- is bonded to four equivalent Mg2+ and two equivalent S+0.67- atoms to form a mixture of distorted edge and corner-sharing SMg4S2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.},
doi = {10.17188/1708294},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}