Materials Data on MgBi5 by Materials Project

Abstract

MgBi5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Bi atoms to form MgBi12 cuboctahedra that share corners with eighteen equivalent BiMg3Bi9 cuboctahedra, edges with six equivalent MgBi12 cuboctahedra, faces with two equivalent MgBi12 cuboctahedra, and faces with six equivalent BiMg3Bi9 cuboctahedra. There are six shorter (3.41 Å) and six longer (3.51 Å) Mg–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to three equivalent Mg and nine Bi atoms to form distorted BiMg3Bi9 cuboctahedra that share corners with nine equivalent MgBi12 cuboctahedra, corners with nine equivalent BiMg3Bi9 cuboctahedra, edges with six equivalent BiMg3Bi9 cuboctahedra, faces with three equivalent MgBi12 cuboctahedra, and faces with five equivalent BiMg3Bi9 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.54 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Mg and four equivalent Bi atoms.