Materials Data on Mg3Si4 by Materials Project

Abstract

Mg3Si4 is Magnesium tetraboride-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 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.21 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.12 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.15 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.21 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.23 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.23 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.58 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two equivalent Si atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.65 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.53 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.50 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.76 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.88 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms.