Materials Data on MgSi2 by Materials Project

Abstract

MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.86 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.95 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.93 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.99 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.84 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.59 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to three equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.84 Å. In the fourth Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.82 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.55 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three equivalent Mg and five Si atoms. The Si–Si bond length is 2.51 Å. In the eighth Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and four Si atoms.