Materials Data on Mg4Si3 by Materials Project

Abstract

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 (3.08 Å) and one longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.69–3.04 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 3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.15 Å. In the third Mg site, Mg is bonded in a distorted trigonal planar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.25 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 2.93 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.22 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (3.07 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.66–2.80 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg and five Si atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.21 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.02 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.19 Å. There are six 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 2.36–2.46 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.58 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.47 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to seven Mg and one Si atom. In the fifth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.