Materials Data on Mg4Si3 by Materials Project

Dataset · Mon Apr 01 04:00:00 EDT 2019

DOI:https://doi.org/10.17188/1728999· OSTI ID:1728999

Mg4Si3 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 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.05 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.04 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. There are one shorter (3.06 Å) and one longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.75–2.81 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 2.65–2.84 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.68–2.78 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.16 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.06 Å. In the seventh 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 2.69–3.04 Å. In the eighth 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 2.71–2.93 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.71 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to seven Mg atoms. In the fifth Si site, Si is bonded in a 2-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.66 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five 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: 1728999
• Report Number(s): mp-1074396
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
Mg4Si3
crystal structure