Materials Data on MgSi2 by Materials Project

Abstract

MgSi2 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 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.23 Å. In the second 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 2.70–2.95 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.97 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.14 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.42 Å. In the second Si site, Si is bonded to three Mg and four Si atoms to form distorted corner-sharing SiMg3Si4 pentagonal bipyramids. There are a spread of Si–Si bond distances ranging from 2.35–2.44 Å. 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 2.37–2.44 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.38 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.