Materials Data on Mg3Si4 by Materials Project

Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.16–2.72 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and two Si atoms. The Mg–Mg bond length is 2.24 Å. There are one shorter (2.22 Å) and one longer (2.26 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 1.75–2.56 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.36–3.15 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and two Si atoms. There are one shorter (2.13 Å) and one longer (2.31 Å) Mg–Si bond lengths. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and two Si atoms. There are one shorter (2.55 Å) and one longer (2.79 Å) Mg–Si bond lengths. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to one Mg and one Si atom. The Si–Si bond length is 2.32 Å. In the second Si site, Si is bonded in a 5-coordinate geometry to three Mg and two Si atoms. The Si–Si bond length is 2.08 Å. In the third Si site, Si is bonded in a distorted single-bond geometry to two Mg atoms. In the fourth Si site, Si is bonded in a distorted single-bond geometry to two Mg atoms. In the fifth Si site, Si is bonded in a 1-coordinate geometry to three Mg atoms. In the sixth Si site, Si is bonded in a 2-coordinate geometry to three Mg atoms. In the seventh Si site, Si is bonded in a 2-coordinate geometry to two Mg atoms. In the eighth Si site, Si is bonded in a distorted single-bond geometry to one Mg and one Si atom.