Materials Data on Ho5Ni2Sb by Materials Project
Ho5Ni2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Ni and two equivalent Sb atoms to form distorted HoNi3Sb2 trigonal bipyramids that share corners with four equivalent HoNi4Sb2 octahedra, corners with twelve equivalent HoNi3Sb2 trigonal bipyramids, edges with seven equivalent HoNi3Sb2 trigonal bipyramids, faces with two equivalent HoNi4Sb2 octahedra, and a faceface with one HoNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are two shorter (2.86 Å) and one longer (2.92 Å) Ho–Ni bond lengths. Both Ho–Sb bond lengths are 3.23 Å. In the second Ho site, Ho is bonded to four equivalent Ni and two equivalent Sb atoms to form distorted HoNi4Sb2 octahedra that share corners with six equivalent HoNi4Sb2 octahedra, corners with sixteen equivalent HoNi3Sb2 trigonal bipyramids, and faces with eight equivalent HoNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Ho–Ni bond lengths are 2.97 Å. Both Ho–Sb bond lengths are 3.34 Å. Ni is bonded in a 9-coordinate geometry to eight Ho atoms. Sb is bonded in a distorted q6 geometry to ten Ho atoms.