DOE OSTI2020
GdBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded to twelve Bi atoms to form GdBi12 cuboctahedra that share corners with four equivalent GdBi12 cuboctahedra, edges with eight equivalent GdBi12 cuboctahedra, edges with sixteen equivalent BiGd4Bi8 cuboctahedra, faces with four equivalent GdBi12 cuboctahedra, and faces with eight equivalent BiGd4Bi8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.58 Å) Gd–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Gd and eight Bi atoms to form distorted BiGd4Bi8 cuboctahedra that share corners with twelve equivalent BiGd4Bi8 cuboctahedra, edges with eight equivalent GdBi12 cuboctahedra, edges with eight equivalent BiGd4Bi8 cuboctahedra, faces with four equivalent GdBi12 cuboctahedra, and faces with ten equivalent BiGd4Bi8 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.58 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Gd and eight equivalent Bi atoms.