Materials Data on MgSi by Materials Project

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

DOI:https://doi.org/10.17188/1725403· OSTI ID:1725403

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 4-coordinate geometry to two equivalent Mg and four Si atoms. There are one shorter (3.09 Å) and one longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.67–2.82 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and ten Si atoms. There are one shorter (3.03 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.84–3.17 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.15 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to seven Mg and three equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.65 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.54 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 2.55 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: 1725403
• Report Number(s): mp-1073688
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
MgSi
crystal structure