Materials Data on Mg5Bi by Materials Project

Abstract

Mg5Bi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to four equivalent Mg and two equivalent Bi atoms. All Mg–Mg bond lengths are 3.16 Å. Both Mg–Bi bond lengths are 3.23 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with nine equivalent MgMg9Bi3 cuboctahedra, corners with nine equivalent BiMg12 cuboctahedra, edges with six equivalent MgMg9Bi3 cuboctahedra, faces with three equivalent BiMg12 cuboctahedra, and faces with five equivalent MgMg9Bi3 cuboctahedra. All Mg–Mg bond lengths are 3.36 Å. All Mg–Bi bond lengths are 3.36 Å. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Bi3 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, faces with two equivalent BiMg12 cuboctahedra, and faces with six equivalent MgMg9Bi3 cuboctahedra.