Materials Data on Mg64Si32Bi by Materials Project

Abstract

Mg64Si32Bi crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four Si atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.76 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.74–2.81 Å. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.74–2.78 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to four Si and one Bi atom. There are one shorter (2.60 Å) and three longer (2.82 Å) Mg–Si bond lengths. The Mg–Bi bond length is 2.97 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to eight Mg atoms. In the third Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. Bi is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.