Materials Data on Mg3Si4 by Materials Project

Abstract

Mg3Si4 is delta Molybdenum Boride-like structured and 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 7-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 3.14 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.11 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.05 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.10 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to three Mg and eight Si atoms. The Mg–Mg bond length is 3.02 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.16 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.07 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.09 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.15 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 2.44–2.61 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 2.48–2.60 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.48 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.61 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.62 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.54 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.