Materials Data on Mg4Si3 by Materials Project

Abstract

Mg4Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.02 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 2.68–2.84 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to six Mg atoms to form distorted edge-sharing SiMg6 octahedra. In the second Si site, Si is bonded in a 10-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.63 Å.