Materials Data on Mg3Si4 by Materials Project

Abstract

Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 2.90 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.00 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Si bond distances ranging from 2.90–3.07 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and seven Si atoms. Both Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.17 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to five Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.99 Å. In the fifth 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 2.65–3.01 Å. In the sixth 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 2.75–2.86 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.54 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. Both Si–Si bond lengths are 2.50 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. All Si–Si bond lengths are 2.43 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.39 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. Both Si–Si bond lengths are 2.51 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms.