Materials Data on Mg2Si by Materials Project

Abstract

Mg2Si 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 T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.05 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.07 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.06 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.19 Å. In the fifth Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.06 Å. In the sixth Mg2+ site, Mg2+ is bonded to five Si4- atoms to form distorted corner-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.82–3.07 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.09 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.11 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to eleven Mg2+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Mg2+ atoms. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to nine Mg2+ and one Si4- atom.