Materials Data on MgSi2 by Materials Project

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

DOI:https://doi.org/10.17188/1738513· OSTI ID:1738513

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.69–3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and twelve Si atoms. The Mg–Mg bond length is 2.96 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.08 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to one Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.99 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.07 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.57 Å. In the second Si site, Si is bonded in a 2-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.75 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.77 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.67–2.73 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.56 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three equivalent Mg and four Si atoms. In the seventh Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.45 Å. In the eighth Si site, Si is bonded in a 1-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: 1738513
• Report Number(s): mp-1073459
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
MgSi2
crystal structure