Materials Data on MgSi2 by Materials Project

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

DOI:https://doi.org/10.17188/1712148· OSTI ID:1712148

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 thirteen Si atoms. The Mg–Mg bond length is 2.88 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.17 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and ten Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.07 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.16 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.99 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.25 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.94 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.60 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are two shorter (2.51 Å) and two longer (2.62 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.56 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.82 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to four Mg and five 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 2.66 Å. In the eighth Si site, Si is bonded in a 11-coordinate geometry to five Mg and six 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: 1712148
• Report Number(s): mp-1073545
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
MgSi2
crystal structure