Materials Data on Mg4Si3 by Materials Project

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

DOI:https://doi.org/10.17188/1674741· OSTI ID:1674741

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 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.90 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.75–2.85 Å. In the third Mg site, Mg is bonded to five Si atoms to form a mixture of distorted edge and corner-sharing MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.66–3.20 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.18 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 2.78–3.07 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form distorted MgSi4 tetrahedra that share corners with three MgSi5 tetrahedra, corners with three equivalent MgSi4 trigonal pyramids, and an edgeedge with one MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.60–2.84 Å. In the seventh Mg site, Mg is bonded to four Si atoms to form distorted MgSi4 tetrahedra that share corners with four MgSi5 tetrahedra, an edgeedge with one MgSi5 tetrahedra, and an edgeedge with one MgSi4 trigonal pyramid. There are a spread of Mg–Si bond distances ranging from 2.67–2.82 Å. In the eighth 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 2.69–3.09 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a distorted pentagonal bipyramidal geometry to seven Mg atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.46 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 7-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.

• 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: 1674741
• Report Number(s): mp-1074404
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
Mg4Si3
crystal structure