Materials Data on MgSi2 by Materials Project

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

DOI:https://doi.org/10.17188/1654131· OSTI ID:1654131

MgSi2 is Magnesium tetraboride-like structured and 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 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.86 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.95 Å. In the third 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 2.77–2.93 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.99 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 2.48–2.84 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.59 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to three equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.84 Å. In the fourth Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.82 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.55 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three equivalent Mg and five Si atoms. The Si–Si bond length is 2.51 Å. In the eighth Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and four 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: 1654131
• Report Number(s): mp-1073465
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
MgSi2
crystal structure