U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg2Si by Materials Project
Abstract
Mg2Si crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five equivalent Si4- atoms to form MgSi5 trigonal bipyramids that share corners with twelve equivalent MgSi6 octahedra, corners with eight equivalent MgSi5 trigonal bipyramids, edges with six equivalent MgSi5 trigonal bipyramids, and faces with six equivalent MgSi6 octahedra. The corner-sharing octahedra tilt angles range from 28–63°. There are a spread of Mg–Si bond distances ranging from 2.65–3.08 Å. In the second Mg2+ site, Mg2+ is bonded to six equivalent Si4- atoms to form distorted MgSi6 octahedra that share corners with twelve equivalent MgSi6 octahedra, corners with twelve equivalent MgSi5 trigonal bipyramids, edges with six equivalent MgSi6 octahedra, faces with two equivalent MgSi6 octahedra, and faces with six equivalent MgSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mg–Si bond distances ranging from 2.98–3.19 Å. Si4- is bonded in a 3-coordinate geometry to eleven Mg2+ atoms.
- Publication Date:
- Other Number(s):
- mp-1100468
- 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-Si; Mg2Si
- OSTI Identifier:
- 1718838
- DOI:
- https://doi.org/10.17188/1718838
Citation Formats
Materials Data on Mg2Si by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718838.
Materials Data on Mg2Si by Materials Project. United States. doi:https://doi.org/10.17188/1718838
2020.
"Materials Data on Mg2Si by Materials Project". United States. doi:https://doi.org/10.17188/1718838. https://www.osti.gov/servlets/purl/1718838. Pub date:Sat May 02 20:00:00 EDT 2020
@article{osti_1718838,
title = {Materials Data on Mg2Si by Materials Project},
abstractNote = {Mg2Si crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five equivalent Si4- atoms to form MgSi5 trigonal bipyramids that share corners with twelve equivalent MgSi6 octahedra, corners with eight equivalent MgSi5 trigonal bipyramids, edges with six equivalent MgSi5 trigonal bipyramids, and faces with six equivalent MgSi6 octahedra. The corner-sharing octahedra tilt angles range from 28–63°. There are a spread of Mg–Si bond distances ranging from 2.65–3.08 Å. In the second Mg2+ site, Mg2+ is bonded to six equivalent Si4- atoms to form distorted MgSi6 octahedra that share corners with twelve equivalent MgSi6 octahedra, corners with twelve equivalent MgSi5 trigonal bipyramids, edges with six equivalent MgSi6 octahedra, faces with two equivalent MgSi6 octahedra, and faces with six equivalent MgSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mg–Si bond distances ranging from 2.98–3.19 Å. Si4- is bonded in a 3-coordinate geometry to eleven Mg2+ atoms.},
doi = {10.17188/1718838},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}