Mn3Bi is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Mn(1), four equivalent Mn(2), and four equivalent Bi(1) atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve equivalent Mn(1)Mn8Bi4 cuboctahedra, edges with eight equivalent Mn(1)Mn8Bi4 cuboctahedra, edges with eight equivalent Bi(1)Mn12 cuboctahedra, faces with four equivalent Bi(1)Mn12 cuboctahedra, and faces with ten equivalent Mn(1)Mn8Bi4 cuboctahedra. In the second Mn site, Mn(2) is bonded in a distorted square co-planar geometry to eight equivalent Mn(1) and four equivalent Bi(1) atoms. Bi(1) is bonded to four equivalent Mn(2) and eight equivalent Mn(1) atoms to form BiMn12 cuboctahedra that share corners with four equivalent Bi(1)Mn12 cuboctahedra, edges with eight equivalent Bi(1)Mn12 cuboctahedra, edges with sixteen equivalent Mn(1)Mn8Bi4 cuboctahedra, faces with four equivalent Bi(1)Mn12 cuboctahedra, and faces with eight equivalent Mn(1)Mn8Bi4 cuboctahedra.
Mn3Bi is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Mn(1), four equivalent Mn(2), and four equivalent Bi(1) atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve equivalent Mn(1)Mn8Bi4 cuboctahedra, edges with eight equivalent Mn(1)Mn8Bi4 cuboctahedra, edges with eight equivalent Bi(1)Mn12 cuboctahedra, faces with four equivalent Bi(1)Mn12 cuboctahedra, and faces with ten equivalent Mn(1)Mn8Bi4 cuboctahedra. All Mn(1)-Mn(1) bond lengths are 2.84 Å. All Mn(1)-Mn(2) bond lengths are 2.93 Å. All Mn(1)-Bi(1) bond lengths are 2.93 Å. In the second Mn site, Mn(2) is bonded in a distorted square co-planar geometry to eight equivalent Mn(1) and four equivalent Bi(1) atoms. All Mn(2)-Bi(1) bond lengths are 2.84 Å. Bi(1) is bonded to four equivalent Mn(2) and eight equivalent Mn(1) atoms to form BiMn12 cuboctahedra that share corners with four equivalent Bi(1)Mn12 cuboctahedra, edges with eight equivalent Bi(1)Mn12 cuboctahedra, edges with sixteen equivalent Mn(1)Mn8Bi4 cuboctahedra, faces with four equivalent Bi(1)Mn12 cuboctahedra, and faces with eight equivalent Mn(1)Mn8Bi4 cuboctahedra.