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 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.14 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 2.77–2.96 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.00 Å. In the fourth 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 2.73–2.99 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 2.38–2.57 Å. In the second 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 2.38–2.58 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.56 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.55 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 6-coordinate geometry to two Mg and four Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.