Materials Data on MgSi by Materials Project

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

DOI:https://doi.org/10.17188/1719424· OSTI ID:1719424

MgSi crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.90 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.08 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.11 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.17 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.84 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.02 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to three equivalent Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.55 Å. In the second Si site, Si is bonded to eight Mg and four Si atoms to form a mixture of distorted edge and face-sharing SiMg8Si4 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.67–2.70 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.45 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six 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: 1719424
• Report Number(s): mp-1073716
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
MgSi
crystal structure