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 1-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.98 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.08 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.56 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to three equivalent Mg and three Si atoms. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to three equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.66 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.