Materials Data on MgSi by Materials Project

Abstract

MgSi crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and nine Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.31 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.21 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.01 Å. In the third Mg site, Mg is bonded to two equivalent Mg and four Si atoms to form distorted edge-sharing MgMg2Si4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.68–2.75 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.69 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.43 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.53 Å.