Materials Data on Mg2Si3 by Materials Project

Abstract

Mg2Si3 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 3-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.20 Å. In the second Mg2+ site, Mg2+ is bonded in a 11-coordinate geometry to eleven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.05 Å. In the third Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.21 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 11-coordinate geometry to eleven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.04 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 11-coordinate geometry to six Mg2+ and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.58–2.68 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four equivalent Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.50 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.68 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 11-coordinate geometry to six Mg2+ and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.64 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four equivalent Mg2+ and four Si+1.33- atoms. In the sixth Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+1.33- atoms.