DOI: 10.17188/1710023
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 to eight Mg and four Si atoms to form a mixture of distorted corner and face-sharing MgMg8Si4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.91–3.08 Å. There are a spread of Mg–Si bond distances ranging from 2.93–2.98 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are one shorter (2.92 Å) and one longer (2.95 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.79–3.05 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. Both Mg–Mg bond lengths are 3.13 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.05 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.17 Å. There are a spread of Mg–Si bond distances ranging from 2.79–2.89 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.85–3.15 Å. There are a spread of Mg–Si bond distances ranging from 2.83–2.91 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.86 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.19 Å. In the ninth Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.04 Å. In the tenth Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.12 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Mg atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.48 Å) and two longer (2.53 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.60 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.61 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.56 Å. In the sixth Si site, Si is bonded in a distorted q6 geometry to six Mg and three Si atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.41 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.51 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and two equivalent Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.