Materials Data on Tb5Ni2Sb by Materials Project

Abstract

Tb5Ni2Sb 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 Sb atoms to form distorted TbNi4Sb2 octahedra that share corners with six equivalent TbNi4Sb2 octahedra, corners with sixteen equivalent TbNi3Sb2 trigonal bipyramids, and faces with eight equivalent TbNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–54°. All Tb–Ni bond lengths are 3.03 Å. Both Tb–Sb bond lengths are 3.34 Å. In the second Tb site, Tb is bonded to three equivalent Ni and two equivalent Sb atoms to form distorted TbNi3Sb2 trigonal bipyramids that share corners with four equivalent TbNi4Sb2 octahedra, corners with twelve equivalent TbNi3Sb2 trigonal bipyramids, edges with seven equivalent TbNi3Sb2 trigonal bipyramids, faces with two equivalent TbNi4Sb2 octahedra, and a faceface with one TbNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–62°. There are two shorter (2.87 Å) and one longer (2.97 Å) Tb–Ni bond lengths. Both Tb–Sb bond lengths are 3.24 Å. Ni is bonded in a 9-coordinate geometry to eight Tb and one Ni atom. The Ni–Ni bond length is 2.68 Å. Sb is bonded in a distorted q6 geometry to ten Tb atoms.