DOI: 10.17188/1663072
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.03 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.00 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.13 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.94 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.99 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.14 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.10 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.04 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.55 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are one shorter (2.46 Å) and two longer (2.49 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to two Mg2+ and four Si+1.33- atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a distorted pentagonal pyramidal geometry to two Mg2+ and four Si+1.33- atoms. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.70 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are one shorter (2.43 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.66 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are one shorter (2.49 Å) and one longer (2.62 Å) Si–Si bond lengths. In the ninth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.56 Å. In the tenth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. In the eleventh Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms.