Materials Data on Mg4Si3 by Materials Project

Mg4Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first 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 2.68–3.24 Å. In the second 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 2.68–2.96 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are two shorter (2.99 Å) and four longer (3.00 Å) Mg–Si bond lengths. 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 2.68–3.22 Å. In the fifth Mg site, Mg is bonded in an octahedral geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.79 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.55 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.56 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.56 Å.