Materials Data on MgSi2 by Materials Project

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

DOI:https://doi.org/10.17188/1738255· OSTI ID:1738255

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 12-coordinate geometry to four Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.13 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.23 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.13 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.08 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.84 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.59 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 2.50–2.89 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 2.59–2.83 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.54 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to three Mg and seven Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four 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: 1738255
• Report Number(s): mp-1073587
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
MgSi2
crystal structure