DOI: 10.17188/1725241
title: Materials Data on Mg5Si6 by Materials Project

description: Mg5Si6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to two Si atoms. There are one shorter (2.72 Å) and one longer (2.94 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.93–3.26 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.05 Å. In the fourth Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 tetrahedra that share corners with four MgSi5 tetrahedra and an edgeedge with one MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.65–3.16 Å. In the fifth 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 2.59–2.96 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.99 Å. In the seventh Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.70–2.80 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.94 Å. In the ninth 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 2.79–2.87 Å. In the tenth 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 2.65–3.02 Å. There are twelve 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 (2.48 Å) and one longer (2.53 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.75 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. The Si–Si bond length is 2.46 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. Both Si–Si bond lengths are 2.48 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.41 Å. In the tenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and two equivalent Si atoms. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms.