Materials Data on MgSi2 by Materials Project

Abstract

MgSi2 is delta Molybdenum Boride-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four 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 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.15 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. Both Mg–Mg bond lengths are 3.01 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.15 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.04 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.06 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.49 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.62 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.40 Å) and one longer (2.63 Å) Si–Si bond lengths.