Materials Data on Mg6Si5 by Materials Project

Abstract

Mg6Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.23 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.75 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.12 Å. In the fourth Mg2+ site, Mg2+ is bonded to six Si+2.40- atoms to form distorted edge-sharing MgSi6 octahedra. There are a spread of Mg–Si bond distances ranging from 2.89–2.95 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.57–3.19 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.25 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.98–3.20 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.25 Å. In the ninth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.81 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.05 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.91 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.14 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.37 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.54 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.61 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 5-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.55 Å) and one longer (2.66 Å) Si–Si bond lengths. In the sixth Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.58 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+2.40- atoms.