Materials Data on MgSi2 by Materials Project

Abstract

MgSi2 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 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.96 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.12 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.41 Å. In the second Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and three Si atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to three equivalent Mg and three Si atoms. There are one shorter (2.43 Å) and two longer (2.46 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms.