Materials Data on Tb5BiPd2 by Materials Project

Tb5Pd2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Pd and two equivalent Bi atoms to form distorted TbBi2Pd4 octahedra that share corners with six equivalent TbBi2Pd4 octahedra, corners with sixteen equivalent TbBi2Pd3 trigonal bipyramids, and faces with eight equivalent TbBi2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Tb–Pd bond lengths are 3.06 Å. Both Tb–Bi bond lengths are 3.44 Å. In the second Tb site, Tb is bonded to three equivalent Pd and two equivalent Bi atoms to form distorted TbBi2Pd3 trigonal bipyramids that share corners with four equivalent TbBi2Pd4 octahedra, corners with twelve equivalent TbBi2Pd3 trigonal bipyramids, edges with seven equivalent TbBi2Pd3 trigonal bipyramids, faces with two equivalent TbBi2Pd4 octahedra, and a faceface with one TbBi2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–63°. There are two shorter (3.00 Å) and one longer (3.02 Å) Tb–Pd bond lengths. Both Tb–Bi bond lengths are 3.34 Å. Pd is bonded in a 8-coordinate geometry to eight Tb atoms. Bi is bonded in a distorted q6 geometry to ten Tb atoms.