Materials Data on MgSi2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1689841· OSTI ID:1689841

MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and ten Si atoms. There are two shorter (2.78 Å) and one longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.87–2.94 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve Si atoms. Both Mg–Mg bond lengths are 2.78 Å. There are a spread of Mg–Si bond distances ranging from 2.91–3.01 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and ten Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.87–2.93 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.02 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.64–2.81 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.78 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.81 Å. In the fourth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.79 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. The Si–Si bond length is 2.64 Å. In the sixth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. The Si–Si bond length is 2.60 Å. In the seventh Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. In the eighth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five 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: 1689841
• Report Number(s): mp-1073366
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
MgSi2
crystal structure