Materials Data on Mg9Si5 by Materials Project

Abstract

Mg9Si5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.05 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.76 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.04 Å. In the fourth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.76 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.05 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.77 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.05 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.04 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.04 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.85 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms.