Materials Data on Mg4Si3 by Materials Project

Abstract

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 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.11 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.01 Å. There are a spread of Mg–Si bond distances ranging from 2.70–3.00 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 2.84–3.26 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.13 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.80 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.08 Å. In the sixth 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 2.69–3.23 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.02 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.10 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.61 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.60 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.55 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the sixth Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom.