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 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.07 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.08 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.42 Å. In the second Si site, Si is bonded to four Mg and three equivalent Si atoms to form distorted edge-sharing SiMg4Si3 pentagonal bipyramids. There are a spread of Si–Si bond distances ranging from 2.38–2.50 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. The Si–Si bond length is 2.37 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.