Materials Data on Mg2Si by Materials Project

Abstract

Mg2Si crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted square co-planar geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.03 Å. In the second 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 2.76–2.82 Å. In the third Mg2+ site, Mg2+ is bonded to four Si4- atoms to form corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.70–2.76 Å. In the fourth Mg2+ site, Mg2+ is bonded in a bent 120 degrees geometry to two Si4- atoms. Both Mg–Si bond lengths are 2.76 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si4- atom. The Si–Si bond length is 2.53 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si4- atom.