Materials Data on Mg4Si3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1751892· OSTI ID:1751892

Mg4Si3 is Magnesium tetraboride-like structured and 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 5-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 2.99 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.17 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.18 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.99 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 3.26 Å. There are a spread of Mg–Si bond distances ranging from 2.79–2.99 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.13 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Si bond distances ranging from 2.69–3.11 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.21 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.12 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.65 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1751892
• Report Number(s): mp-1074345
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
Mg4Si3
crystal structure