PaBi3 crystallizes in the tetragonal I4/mmm space group. Pa(1) is bonded to four equivalent Bi(2) and eight equivalent Bi(1) atoms to form PaBi12 cuboctahedra that share corners with four equivalent Pa(1)Bi12 cuboctahedra, edges with eight equivalent Pa(1)Bi12 cuboctahedra, edges with sixteen equivalent Bi(1)Pa4Bi8 cuboctahedra, faces with four equivalent Pa(1)Bi12 cuboctahedra, and faces with eight equivalent Bi(1)Pa4Bi8 cuboctahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to four equivalent Pa(1), four equivalent Bi(1), and four equivalent Bi(2) atoms to form distorted BiPa4Bi8 cuboctahedra that share corners with twelve equivalent Bi(1)Pa4Bi8 cuboctahedra, edges with eight equivalent Pa(1)Bi12 cuboctahedra, edges with eight equivalent Bi(1)Pa4Bi8 cuboctahedra, faces with four equivalent Pa(1)Bi12 cuboctahedra, and faces with ten equivalent Bi(1)Pa4Bi8 cuboctahedra. In the second Bi site, Bi(2) is bonded in a square co-planar geometry to four equivalent Pa(1) and eight equivalent Bi(1) atoms.
PaBi3 crystallizes in the tetragonal I4/mmm space group. Pa(1) is bonded to four equivalent Bi(2) and eight equivalent Bi(1) atoms to form PaBi12 cuboctahedra that share corners with four equivalent Pa(1)Bi12 cuboctahedra, edges with eight equivalent Pa(1)Bi12 cuboctahedra, edges with sixteen equivalent Bi(1)Pa4Bi8 cuboctahedra, faces with four equivalent Pa(1)Bi12 cuboctahedra, and faces with eight equivalent Bi(1)Pa4Bi8 cuboctahedra. All Pa(1)-Bi(2) bond lengths are 3.25 Å. All Pa(1)-Bi(1) bond lengths are 3.58 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to four equivalent Pa(1), four equivalent Bi(1), and four equivalent Bi(2) atoms to form distorted BiPa4Bi8 cuboctahedra that share corners with twelve equivalent Bi(1)Pa4Bi8 cuboctahedra, edges with eight equivalent Pa(1)Bi12 cuboctahedra, edges with eight equivalent Bi(1)Pa4Bi8 cuboctahedra, faces with four equivalent Pa(1)Bi12 cuboctahedra, and faces with ten equivalent Bi(1)Pa4Bi8 cuboctahedra. All Bi(1)-Bi(1) bond lengths are 3.25 Å. All Bi(1)-Bi(2) bond lengths are 3.58 Å. In the second Bi site, Bi(2) is bonded in a square co-planar geometry to four equivalent Pa(1) and eight equivalent Bi(1) atoms.