DOE OSTI2020
ScBi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Bi atoms to form ScBi12 cuboctahedra that share corners with four equivalent ScBi12 cuboctahedra, edges with eight equivalent ScBi12 cuboctahedra, edges with sixteen equivalent BiSc4Bi8 cuboctahedra, faces with four equivalent ScBi12 cuboctahedra, and faces with eight equivalent BiSc4Bi8 cuboctahedra. There are four shorter (3.27 Å) and eight longer (3.56 Å) Sc–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Sc and eight Bi atoms to form distorted BiSc4Bi8 cuboctahedra that share corners with twelve equivalent BiSc4Bi8 cuboctahedra, edges with eight equivalent ScBi12 cuboctahedra, edges with eight equivalent BiSc4Bi8 cuboctahedra, faces with four equivalent ScBi12 cuboctahedra, and faces with ten equivalent BiSc4Bi8 cuboctahedra. There are four shorter (3.27 Å) and four longer (3.56 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Sc and eight equivalent Bi atoms.