DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on MgScSe3 by Materials Project

Abstract

MgScSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six Se+1.67- atoms to form MgSe6 octahedra that share corners with eight equivalent ScSe4 tetrahedra and edges with three equivalent MgSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.71–2.80 Å. Sc3+ is bonded to four Se+1.67- atoms to form ScSe4 tetrahedra that share corners with eight equivalent MgSe6 octahedra and an edgeedge with one ScSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are two shorter (2.57 Å) and two longer (2.59 Å) Sc–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Sc3+ atom. In the second Se+1.67- site, Se+1.67- is bonded to two equivalent Mg2+ and two equivalent Sc3+ atoms to form edge-sharing SeMg2Sc2 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1232150
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:
1742122
DOI:
https://doi.org/10.17188/1742122

Citation Formats

The Materials Project. Materials Data on MgScSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1742122.
The Materials Project. Materials Data on MgScSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1742122
The Materials Project. 2020. "Materials Data on MgScSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1742122. https://www.osti.gov/servlets/purl/1742122. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1742122,
title = {Materials Data on MgScSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {MgScSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six Se+1.67- atoms to form MgSe6 octahedra that share corners with eight equivalent ScSe4 tetrahedra and edges with three equivalent MgSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.71–2.80 Å. Sc3+ is bonded to four Se+1.67- atoms to form ScSe4 tetrahedra that share corners with eight equivalent MgSe6 octahedra and an edgeedge with one ScSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are two shorter (2.57 Å) and two longer (2.59 Å) Sc–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Sc3+ atom. In the second Se+1.67- site, Se+1.67- is bonded to two equivalent Mg2+ and two equivalent Sc3+ atoms to form edge-sharing SeMg2Sc2 tetrahedra.},
doi = {10.17188/1742122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}