Materials Data on Mg4Si3 by Materials Project

Abstract

Mg4Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 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 two equivalent Mg and five Si atoms. There are one shorter (2.89 Å) and one longer (2.93 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.75–3.07 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.06 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (2.99 Å) and one longer (3.30 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.76–2.98 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to six Mg and five Si atoms. The Mg–Mg bond length is 3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.