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Title: Materials Data on Mg(AlS2)2 by Materials Project

Abstract

MgAl2S4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three MgAl2S4 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent AlS4 tetrahedra and edges with six equivalent MgS6 octahedra. All Mg–S bond lengths are 2.55 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent MgS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.17 Å) and three longer (2.35 Å) Al–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg2+ and one Al3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-16755
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(AlS2)2; Al-Mg-S
OSTI Identifier:
1192147
DOI:
https://doi.org/10.17188/1192147

Citation Formats

The Materials Project. Materials Data on Mg(AlS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192147.
The Materials Project. Materials Data on Mg(AlS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1192147
The Materials Project. 2020. "Materials Data on Mg(AlS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1192147. https://www.osti.gov/servlets/purl/1192147. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1192147,
title = {Materials Data on Mg(AlS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgAl2S4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three MgAl2S4 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent AlS4 tetrahedra and edges with six equivalent MgS6 octahedra. All Mg–S bond lengths are 2.55 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent MgS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.17 Å) and three longer (2.35 Å) Al–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg2+ and one Al3+ atom.},
doi = {10.17188/1192147},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}