Materials Data on MgSi2 by Materials Project

Abstract

MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are one shorter (2.93 Å) and one longer (2.99 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.79–2.98 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to six equivalent Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.87 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Mg and six Si atoms. There are two shorter (2.71 Å) and two longer (2.74 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 5-coordinate geometry to five equivalent Mg and two equivalent Si atoms.