Materials Data on Mg5Si6 by Materials Project

Abstract

Mg5Si6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.84 Å. In the second 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 2.80–3.03 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.15 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.17 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.21 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.46 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 2.38 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three equivalent Si atoms. There are two shorter (2.50 Å) and one longer (2.53 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded to three Mg and four Si atoms to form a mixture of distorted corner and edge-sharing SiMg3Si4 hexagonal pyramids. There are one shorter (2.34 Å) and one longer (2.60 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.