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 2-coordinate geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.91 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.18 Å. In the third Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.21 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to ten Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.27 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 2.77–3.13 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.19 Å. In the seventh 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 2.74–3.17 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 2.84–3.20 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.99–3.19 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 2.82–3.04 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a distorted L-shaped geometry to two Si+2.40- atoms. There are one shorter (2.75 Å) and one longer (2.86 Å) Mg–Si bond lengths. In the twelfth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.18 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 eight Mg2+ and two Si+2.40- atoms. There are one shorter (2.55 Å) and one longer (2.72 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are one shorter (2.54 Å) and one longer (2.68 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.47 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to five Mg2+ and five Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.62–2.85 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) Si–Si bond lengths. In the sixth 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 one shorter (2.48 Å) and one longer (2.55 Å) Si–Si bond lengths. In the seventh Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to eight Mg2+ and two Si+2.40- atoms. In the eighth 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 ninth 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 tenth Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to five Mg2+ and three Si+2.40- atoms.