Materials Data on Tb5Ni2Bi by Materials Project

Abstract

Tb5Ni2Bi 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 Ni and two equivalent Bi atoms to form distorted TbNi4Bi2 octahedra that share corners with six equivalent TbNi4Bi2 octahedra, corners with sixteen equivalent TbNi3Bi2 square pyramids, and faces with eight equivalent TbNi3Bi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–50°. All Tb–Ni bond lengths are 3.01 Å. Both Tb–Bi bond lengths are 3.41 Å. In the second Tb site, Tb is bonded to three equivalent Ni and two equivalent Bi atoms to form distorted TbNi3Bi2 square pyramids that share corners with four equivalent TbNi4Bi2 octahedra, corners with twelve equivalent TbNi3Bi2 square pyramids, edges with seven equivalent TbNi3Bi2 square pyramids, faces with two equivalent TbNi4Bi2 octahedra, and a faceface with one TbNi3Bi2 square pyramid. The corner-sharing octahedra tilt angles range from 42–61°. There are two shorter (2.88 Å) and one longer (2.93 Å) Tb–Ni bond lengths. Both Tb–Bi bond lengths are 3.32 Å. Ni is bonded in a 8-coordinate geometry to eight Tb atoms. Bi is bonded in a distorted q6 geometry to ten Tb atoms.