Materials Data on Mg3Si4 by Materials Project

Abstract

Mg3Si4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 2.86–2.99 Å. In the second 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 2.69–3.06 Å. In the third 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 2.74–3.17 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.89 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.52 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.