U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgSi2 by Materials Project
Abstract
MgSi2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.08 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.05 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.15 Å. In the fourth Mg site, Mg is bonded to six Si atoms to form distorted edge-sharing MgSi6 square pyramids. There are a spread of Mg–Si bond distances ranging from 2.78–3.14 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. There are two shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are two shorter (2.36 Å) and one longermore »
- Publication Date:
- Other Number(s):
- mp-1073523
- 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; Mg-Si; MgSi2; crystal structure
- OSTI Identifier:
- 1655945
- DOI:
- https://doi.org/10.17188/1655945
Citation Formats
Materials Data on MgSi2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1655945.
Materials Data on MgSi2 by Materials Project. United States. doi:https://doi.org/10.17188/1655945
2020.
"Materials Data on MgSi2 by Materials Project". United States. doi:https://doi.org/10.17188/1655945. https://www.osti.gov/servlets/purl/1655945. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1655945,
title = {Materials Data on MgSi2 by Materials Project},
abstractNote = {MgSi2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.08 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.05 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.15 Å. In the fourth Mg site, Mg is bonded to six Si atoms to form distorted edge-sharing MgSi6 square pyramids. There are a spread of Mg–Si bond distances ranging from 2.78–3.14 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. There are two shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are two shorter (2.36 Å) and one longer (2.39 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.37 Å) and one longer (2.81 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.43 Å) and one longer (2.64 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded to two equivalent Mg and three Si atoms to form distorted edge-sharing SiMg2Si3 square pyramids. The Si–Si bond length is 2.39 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.},
doi = {10.17188/1655945},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}