Materials Data on MgSi2 by Materials Project

Abstract

MgSi2 is Zirconium Disilicide structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. Both Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.04 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are two shorter (2.56 Å) and two longer (2.80 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 4-coordinate geometry to four Mg and two equivalent Si atoms. In the third Si site, Si is bonded in a 4-coordinate geometry to four Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.79 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. Both Si–Si bond lengths are 2.56 Å.