Materials Data on Mg3Bi by Materials Project

Abstract

Mg3Bi is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent MgMg8Bi4 cuboctahedra, corners with eight equivalent BiMg12 cuboctahedra, edges with twenty-four MgMg8Bi4 cuboctahedra, faces with six equivalent BiMg12 cuboctahedra, and faces with twelve MgMg8Bi4 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. All Mg–Bi bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with twelve equivalent MgMg8Bi4 cuboctahedra, edges with eight equivalent BiMg12 cuboctahedra, edges with sixteen MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with fourteen MgMg8Bi4 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. All Mg–Bi bond lengths are 3.28 Å. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with eight equivalent MgMg8Bi4 cuboctahedra, edges with eight equivalent BiMg12 cuboctahedra, edges with sixteen equivalent MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with fourteen MgMg8Bi4 cuboctahedra.