Materials Data on Mg2Si3 by Materials Project

Abstract

Mg2Si3 is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.21 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.21 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.16 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.21 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.54 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 11-coordinate geometry to seven Mg2+ and four Si+1.33- atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to five Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.56 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five equivalent Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.68 Å. 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. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms.