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 linear geometry to two Si+2.40- atoms. There are one shorter (2.79 Å) and one longer (2.86 Å) Mg–Si bond lengths. In the second 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 2.78–3.26 Å. In the third 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 2.81–3.10 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.14 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.12 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.11 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.09 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.14 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.17 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.91 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.70 Å. In the twelfth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form distorted corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.87–2.97 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.69–2.85 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 2.51 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.86 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four Mg2+ and four Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.58–2.76 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms. There are one shorter (2.53 Å) and one longer (2.55 Å) Si–Si bond lengths. In the sixth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to six Mg2+ and four Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.91 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and three Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three 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 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms.