Hg3Bi is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to eight Hg(1,1) and four equivalent Bi(1) atoms to form distorted HgHg8Bi4 cuboctahedra that share corners with four equivalent Bi(1)Hg12 cuboctahedra; corners with fourteen Hg(1,1)Hg8Bi4 cuboctahedra; edges with six equivalent Bi(1)Hg12 cuboctahedra; edges with twelve Hg(1,1)Hg8Bi4 cuboctahedra; faces with four equivalent Bi(1)Hg12 cuboctahedra; and faces with sixteen Hg(1,1)Hg8Bi4 cuboctahedra. In the second Hg site, Hg(1) is bonded to eight equivalent Hg(1) and four equivalent Bi(1) atoms to form distorted HgHg8Bi4 cuboctahedra that share corners with four equivalent Bi(1)Hg12 cuboctahedra; corners with fourteen Hg(1,1)Hg8Bi4 cuboctahedra; edges with six equivalent Bi(1)Hg12 cuboctahedra; edges with twelve equivalent Hg(1)Hg8Bi4 cuboctahedra; faces with four equivalent Bi(1)Hg12 cuboctahedra; and faces with sixteen Hg(1,1)Hg8Bi4 cuboctahedra. Bi(1) is bonded to twelve Hg(1,1) atoms to form BiHg12 cuboctahedra that share corners with six equivalent Bi(1)Hg12 cuboctahedra; corners with twelve Hg(1,1)Hg8Bi4 cuboctahedra; edges with eighteen Hg(1,1)Hg8Bi4 cuboctahedra; faces with eight equivalent Bi(1)Hg12 cuboctahedra; and faces with twelve Hg(1,1)Hg8Bi4 cuboctahedra.
Hg3Bi is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to eight Hg(1,1) and four equivalent Bi(1) atoms to form distorted HgHg8Bi4 cuboctahedra that share corners with four equivalent Bi(1)Hg12 cuboctahedra; corners with fourteen Hg(1,1)Hg8Bi4 cuboctahedra; edges with six equivalent Bi(1)Hg12 cuboctahedra; edges with twelve Hg(1,1)Hg8Bi4 cuboctahedra; faces with four equivalent Bi(1)Hg12 cuboctahedra; and faces with sixteen Hg(1,1)Hg8Bi4 cuboctahedra. There are a spread of Hg(1)-Hg(1,1) bond distances ranging from 3.34-3.40 Å. There are two shorter (3.37 Å) and two longer (3.39 Å) Hg(1)-Bi(1) bond lengths. In the second Hg site, Hg(1) is bonded to eight equivalent Hg(1) and four equivalent Bi(1) atoms to form distorted HgHg8Bi4 cuboctahedra that share corners with four equivalent Bi(1)Hg12 cuboctahedra; corners with fourteen Hg(1,1)Hg8Bi4 cuboctahedra; edges with six equivalent Bi(1)Hg12 cuboctahedra; edges with twelve equivalent Hg(1)Hg8Bi4 cuboctahedra; faces with four equivalent Bi(1)Hg12 cuboctahedra; and faces with sixteen Hg(1,1)Hg8Bi4 cuboctahedra. There are two shorter (3.37 Å) and two longer (3.39 Å) Hg(1)-Bi(1) bond lengths. Bi(1) is bonded to twelve Hg(1,1) atoms to form BiHg12 cuboctahedra that share corners with six equivalent Bi(1)Hg12 cuboctahedra; corners with twelve Hg(1,1)Hg8Bi4 cuboctahedra; edges with eighteen Hg(1,1)Hg8Bi4 cuboctahedra; faces with eight equivalent Bi(1)Hg12 cuboctahedra; and faces with twelve Hg(1,1)Hg8Bi4 cuboctahedra.