U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Publication Date:
- Other Number(s):
- mp-1232171
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Mg-Sc-Se; MgScSe3
- OSTI Identifier:
- 1711276
- DOI:
- https://doi.org/10.17188/1711276
Citation Formats
Materials Data on MgScSe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1711276.
Materials Data on MgScSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1711276
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:Fri May 01 20:00:00 EDT 2020
@article{osti_1711276,
title = {Materials Data on MgScSe3 by 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}
}