DOI: 10.17188/1695461
title: Materials Data on Mg7Si4 by Materials Project

description: Mg7Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.18 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.87 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. All Mg–Si bond lengths are 2.80 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.98 Å. In the fifth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Si atoms. There are one shorter (2.84 Å) and one longer (2.87 Å) Mg–Si bond lengths. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.77 Å. In the seventh 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 2.83–3.10 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.85 Å. In the ninth Mg site, Mg is bonded in a distorted linear geometry to two Si atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Mg–Si bond lengths. In the tenth Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 2.80 Å. In the eleventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.79 Å. In the twelfth 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 2.85–3.10 Å. In the thirteenth Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 2.77 Å. In the fourteenth Mg site, Mg is bonded in a distorted linear geometry to two Si atoms. There are one shorter (2.74 Å) and one longer (2.79 Å) Mg–Si bond lengths. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.47 Å) Si–Si bond lengths. 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 2.46 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.47 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.44 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.