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 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (1.95 Å) and one longer (2.87 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.31–2.85 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and two Si atoms. The Mg–Mg bond length is 1.93 Å. There are one shorter (2.02 Å) and one longer (2.48 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 1.89 Å. There are a spread of Mg–Si bond distances ranging from 2.27–2.61 Å. In the fourth Mg site, Mg is bonded in a single-bond geometry to two Mg and one Si atom. The Mg–Mg bond length is 2.80 Å. The Mg–Si bond length is 1.75 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to two Mg and three Si atoms. There are one shorter (1.93 Å) and one longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.39–2.78 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.60–2.83 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and one Si atom. The Mg–Mg bond length is 2.56 Å. The Mg–Si bond length is 2.59 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.05 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to five Mg atoms. In the second Si site, Si is bonded in a 4-coordinate geometry to three Mg and one Si atom. The Si–Si bond length is 1.64 Å. In the third Si site, Si is bonded in a 3-coordinate geometry to two Mg and one Si atom. The Si–Si bond length is 1.63 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 1.93 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to four Mg and one Si atom. In the sixth Si site, Si is bonded in a 1-coordinate geometry to three Mg and one Si atom.