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 distorted trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.89 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 2.83–3.20 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.01 Å. In the fourth 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 2.76–3.13 Å. In the fifth Mg2+ site, Mg2+ is bonded in an L-shaped geometry to two Si4- atoms. There are one shorter (2.62 Å) and one longer (3.00 Å) Mg–Si bond lengths. 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 2.65–3.11 Å. In the seventh Mg2+ site, Mg2+ is bonded to five Si4- atoms to form distorted corner-sharing MgSi5 square pyramids. There are a spread of Mg–Si bond distances ranging from 2.74–3.05 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 2.73–3.16 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si4- atoms. There are one shorter (2.53 Å) and one longer (2.66 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to nine Mg2+ and one Si4- atom. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to eight Mg2+ atoms. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to nine Mg2+ and one Si4- atom.