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Title: Materials Data on Mg(ScS2)2 by Materials Project

Abstract

Mg(ScS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–S bond lengths are 2.46 Å. Sc3+ is bonded to six equivalent S2- atoms to form ScS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent ScS6 octahedra. All Sc–S bond lengths are 2.59 Å. S2- is bonded to one Mg2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing SMgSc3 trigonal pyramids.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-14307
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(ScS2)2; Mg-S-Sc
OSTI Identifier:
1190605
DOI:
10.17188/1190605

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mg(ScS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190605.
Persson, Kristin, & Project, Materials. Materials Data on Mg(ScS2)2 by Materials Project. United States. doi:10.17188/1190605.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mg(ScS2)2 by Materials Project". United States. doi:10.17188/1190605. https://www.osti.gov/servlets/purl/1190605. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1190605,
title = {Materials Data on Mg(ScS2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mg(ScS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–S bond lengths are 2.46 Å. Sc3+ is bonded to six equivalent S2- atoms to form ScS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent ScS6 octahedra. All Sc–S bond lengths are 2.59 Å. S2- is bonded to one Mg2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing SMgSc3 trigonal pyramids.},
doi = {10.17188/1190605},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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