Materials Data on MgSi2 by Materials Project

Abstract

MgSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.10 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.18 Å. There are two 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 2.38–2.56 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.43 Å.