U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg4Si7 by Materials Project
Abstract
Mg4Si7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 2.88 Å. There are a spread of Mg–Si bond distances ranging from 2.43–3.06 Å. In the second Mg site, Mg is bonded in a linear geometry to two equivalent Mg and two Si atoms. There are one shorter (2.94 Å) and one longer (3.04 Å) Mg–Mg bond lengths. There are one shorter (2.29 Å) and one longer (2.37 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three Mg and nine Si atoms. The Mg–Mg bond length is 2.89 Å. There are a spread of Mg–Si bond distances ranging from 2.63–3.22 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.40–3.11 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.34–3.14more »
- Publication Date:
- Other Number(s):
- mp-1074135
- 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; Mg4Si7; crystal structure
- OSTI Identifier:
- 1698585
- DOI:
- https://doi.org/10.17188/1698585
Citation Formats
Materials Data on Mg4Si7 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1698585.
Materials Data on Mg4Si7 by Materials Project. United States. doi:https://doi.org/10.17188/1698585
2019.
"Materials Data on Mg4Si7 by Materials Project". United States. doi:https://doi.org/10.17188/1698585. https://www.osti.gov/servlets/purl/1698585. Pub date:Wed Oct 23 04:00:00 UTC 2019
@article{osti_1698585,
title = {Materials Data on Mg4Si7 by Materials Project},
abstractNote = {Mg4Si7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 2.88 Å. There are a spread of Mg–Si bond distances ranging from 2.43–3.06 Å. In the second Mg site, Mg is bonded in a linear geometry to two equivalent Mg and two Si atoms. There are one shorter (2.94 Å) and one longer (3.04 Å) Mg–Mg bond lengths. There are one shorter (2.29 Å) and one longer (2.37 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three Mg and nine Si atoms. The Mg–Mg bond length is 2.89 Å. There are a spread of Mg–Si bond distances ranging from 2.63–3.22 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.40–3.11 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.34–3.14 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.34–3.02 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to two Mg and six Si atoms. The Mg–Mg bond length is 2.76 Å. There are a spread of Mg–Si bond distances ranging from 2.58–3.03 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.92 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.23–2.55 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to five Mg and one Si atom. In the third Si site, Si is bonded in a 1-coordinate geometry to one Mg and three Si atoms. The Si–Si bond length is 2.26 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and three Si atoms. There are one shorter (2.63 Å) and one longer (2.75 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 1-coordinate geometry to five Mg and one Si atom. The Si–Si bond length is 2.14 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.37 Å. In the seventh Si site, Si is bonded in a 1-coordinate geometry to two equivalent Mg and four Si atoms. There are one shorter (1.92 Å) and one longer (2.90 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.63 Å. In the ninth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.71 Å. In the tenth Si site, Si is bonded in a 2-coordinate geometry to three Mg and two equivalent Si atoms. There are one shorter (2.25 Å) and one longer (2.32 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 3-coordinate geometry to four Mg and one Si atom. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and four Si atoms.},
doi = {10.17188/1698585},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {10}
}
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