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 to five Si4- atoms to form a mixture of distorted corner and edge-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.74–2.92 Å. In the second Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.25 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.23 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.25 Å. In the fifth Mg2+ site, Mg2+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.74–2.92 Å. In the sixth Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.08 Å. In the seventh Mg2+ site, Mg2+ is bonded in a linear geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.30 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.24 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to ten Mg2+ and one Si4- atom. The Si–Si bond length is 2.57 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to ten Mg2+ and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Mg2+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Mg2+ atoms.