Materials Data on Mg4Si7 by Materials Project

Abstract

Mg4Si7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two Mg and nine Si atoms. There are one shorter (2.91 Å) and one longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.91–3.09 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.08 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. Both Si–Si bond lengths are 2.56 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three equivalent Si atoms. In the fourth Si site, Si is bonded in a distorted body-centered cubic geometry to four Mg and four equivalent Si atoms.