Materials Data on MgSi2 by Materials Project

Dataset · Tue May 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1692811· OSTI ID:1692811

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 5-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.23 Å. In the second Mg site, Mg is bonded to twelve Si atoms to form a mixture of distorted edge and face-sharing MgSi12 cuboctahedra. There are a spread of Mg–Si bond distances ranging from 2.80–2.93 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.24 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 2.76–2.97 Å. There are eight inequivalent Si sites. In the first 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 2.51–2.82 Å. In the second 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 2.47–2.56 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth 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 2.54–2.82 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.51 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. The Si–Si bond length is 2.56 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the eighth Si site, Si is bonded in a 8-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: 1692811
• Report Number(s): mp-1073315
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
MgSi2
crystal structure