Materials Data on Mg4Si3 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1742879· OSTI ID:1742879

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to three Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.07 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.18 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six 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 2.86–3.08 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to four Mg and five Si atoms. The Mg–Mg bond length is 3.02 Å. There are a spread of Mg–Si bond distances ranging from 2.80–2.94 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to four Mg and five Si atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.71–3.09 Å. In the sixth Mg site, Mg is bonded to eight Mg and four Si atoms to form distorted edge-sharing MgMg8Si4 cuboctahedra. There are one shorter (2.98 Å) and one longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.94–3.11 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.98 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.95 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.49 Å) and one longer (2.65 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.60 Å) and one longer (2.82 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. In the fifth Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. In the sixth Si site, Si is bonded in a 4-coordinate geometry to seven Mg 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: 1742879
• Report Number(s): mp-1074291
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
Mg4Si3
crystal structure