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 three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.97 Å. In the second 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 2.76–3.14 Å. In the third 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 2.71–2.98 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.12 Å. In the fifth Mg2+ site, Mg2+ is bonded to five Si+2.40- atoms to form distorted corner-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.79–3.10 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.20 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 2.86–3.04 Å. In the eighth 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 2.71–3.01 Å. In the ninth 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 2.74–3.23 Å. In the tenth Mg2+ site, Mg2+ is bonded in a distorted water-like geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.13 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.86–2.88 Å. In the twelfth 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 2.73–3.05 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 2.41 Å. In the second 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 (2.47 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. There are one shorter (2.46 Å) and one longer (2.57 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. Both Si–Si bond lengths are 2.45 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.48 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.47 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.42 Å. In the eighth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.52 Å. In the ninth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to four Mg2+ and three Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms.