Materials Data on MgSi by Materials Project

Abstract

MgSi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.02 Å. There are a spread of Mg–Si bond distances ranging from 2.89–3.18 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are two shorter (2.91 Å) and two longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–3.16 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.24 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.17 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–2.98 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.06 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to seven Mg and four Si atoms. There are two shorter (2.57 Å) and two longer (2.84 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 11-coordinate geometry to nine Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.66 Å. In the fourth Si site, Si is bonded in a 11-coordinate geometry to seven Mg and four Si atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.48 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.