Materials Data on MgSi2 by Materials Project

Abstract

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve Si atoms. Both Mg–Mg bond lengths are 2.78 Å. There are a spread of Mg–Si bond distances ranging from 2.88–2.96 Å. In the second Mg site, Mg is bonded to four Mg and eight Si atoms to form a mixture of distorted corner and face-sharing MgMg4Si8 cuboctahedra. There are two shorter (2.78 Å) and two longer (3.00 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.83–2.98 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and ten Si atoms. Both Mg–Mg bond lengths are 2.78 Å. There are a spread of Mg–Si bond distances ranging from 2.84–2.97 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and ten Si atoms. Both Mg–Mg bond lengths are 2.78 Å. There are a spread of Mg–Si bond distances ranging from 2.84–2.96 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.78 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.63–2.83 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.78 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.78 Å. In the fifth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are two shorter (2.78 Å) and one longer (2.89 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are two shorter (2.78 Å) and one longer (2.88 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. Both Si–Si bond lengths are 2.78 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and seven Si atoms. Both Si–Si bond lengths are 2.78 Å.