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 trigonal pyramidal geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.93 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 2.78–3.04 Å. In the third Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.92 Å. In the fourth 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 2.81–3.17 Å. In the fifth 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 2.73–3.19 Å. In the sixth 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 2.82–3.22 Å. In the seventh 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 2.76–2.88 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.24 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 7-coordinate geometry to seven Mg2+ and one Si4- atom. The Si–Si bond length is 2.48 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si4- atoms. The Si–Si bond length is 2.51 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to nine Mg2+ and one Si4- atom. The Si–Si bond length is 2.54 Å. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Mg2+ and two Si4- atoms.