Materials Data on MgSi by Materials Project

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

DOI:https://doi.org/10.17188/1726432· OSTI ID:1726432

MgSi crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to six Mg and five Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.39 Å. There are a spread of Mg–Si bond distances ranging from 2.75–2.99 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.32 Å. There are a spread of Mg–Si bond distances ranging from 2.70–3.19 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to seven Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.23 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three equivalent Si atoms. There are one shorter (2.50 Å) and two longer (2.59 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.46 Å.

• 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: 1726432
• Report Number(s): mp-1073823
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
MgSi
crystal structure