Materials Data on MgSi2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1717967· OSTI ID:1717967

MgSi2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgSi2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are one shorter (3.08 Å) and one longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.81–3.16 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.98 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.71 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.46 Å) and one longer (2.48 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 10-coordinate geometry to three equivalent Mg and seven Si atoms. There are a spread of Si–Si bond distances ranging from 2.68–2.81 Å. In the fourth Si site, Si is bonded in a 5-coordinate geometry to four Mg and two equivalent 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: 1717967
• Report Number(s): mp-1073575
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
MgSi2
crystal structure