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Title: Materials Data on MgScSe3 by Materials Project

Abstract

MgScSe3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Se+1.67- atoms to form MgSe6 octahedra that share corners with nine equivalent ScSe6 octahedra, edges with three equivalent MgSe6 octahedra, and a faceface with one ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are three shorter (2.67 Å) and three longer (2.80 Å) Mg–Se bond lengths. Sc3+ is bonded to six equivalent Se+1.67- atoms to form ScSe6 octahedra that share corners with nine equivalent MgSe6 octahedra, edges with three equivalent ScSe6 octahedra, and a faceface with one MgSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are three shorter (2.68 Å) and three longer (2.72 Å) Sc–Se bond lengths. Se+1.67- is bonded to two equivalent Mg2+ and two equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2Sc2 trigonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-1232171
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; MgScSe3; Mg-Sc-Se
OSTI Identifier:
1711276
DOI:
https://doi.org/10.17188/1711276

Citation Formats

The Materials Project. Materials Data on MgScSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711276.
The Materials Project. Materials Data on MgScSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1711276
The Materials Project. 2020. "Materials Data on MgScSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1711276. https://www.osti.gov/servlets/purl/1711276. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1711276,
title = {Materials Data on MgScSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {MgScSe3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Se+1.67- atoms to form MgSe6 octahedra that share corners with nine equivalent ScSe6 octahedra, edges with three equivalent MgSe6 octahedra, and a faceface with one ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are three shorter (2.67 Å) and three longer (2.80 Å) Mg–Se bond lengths. Sc3+ is bonded to six equivalent Se+1.67- atoms to form ScSe6 octahedra that share corners with nine equivalent MgSe6 octahedra, edges with three equivalent ScSe6 octahedra, and a faceface with one MgSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are three shorter (2.68 Å) and three longer (2.72 Å) Sc–Se bond lengths. Se+1.67- is bonded to two equivalent Mg2+ and two equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2Sc2 trigonal pyramids.},
doi = {10.17188/1711276},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}