Materials Data on HfGa5Ni by Materials Project

Abstract

HfNiGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Ga atoms to form distorted HfGa12 cuboctahedra that share corners with four equivalent HfGa12 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with four equivalent GaHf4Ga8 cuboctahedra. There are eight shorter (2.86 Å) and four longer (2.98 Å) Hf–Ga bond lengths. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.48 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Hf, two equivalent Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.86 Å. In the second Ga site, Ga is bonded to four equivalent Hf and eight equivalent Ga atoms to form GaHf4Ga8 cuboctahedra that share corners with four equivalent GaHf4Ga8 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with four equivalent GaHf4Ga8 cuboctahedra.