Materials Data on MgSi by Materials Project

Abstract

MgSi crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.09 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.21 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.02 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.84–3.07 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are one shorter (2.94 Å) and one longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–3.08 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.04 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.91 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.56 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to eight Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.76–2.92 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.69 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.79 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.56 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.