Materials Data on Hf3(Ni10B3)2 by Materials Project

Abstract

Hf3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve equivalent Ni atoms to form distorted HfNi12 cuboctahedra that share edges with twenty-four equivalent NiHfNi6B3 tetrahedra and faces with eight equivalent HfNi16 tetrahedra. All Hf–Ni bond lengths are 2.59 Å. In the second Hf site, Hf is bonded to sixteen Ni atoms to form distorted HfNi16 tetrahedra that share edges with six equivalent HfNi16 tetrahedra, edges with twelve equivalent NiHfNi6B3 tetrahedra, faces with four equivalent HfNi12 cuboctahedra, and faces with four equivalent NiHfNi6B3 tetrahedra. There are four shorter (2.51 Å) and twelve longer (2.91 Å) Hf–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Hf, six equivalent Ni, and three equivalent B atoms to form distorted NiHfNi6B3 tetrahedra that share corners with three equivalent NiHfNi6B3 tetrahedra, edges with three equivalent HfNi12 cuboctahedra, edges with three equivalent HfNi16 tetrahedra, edges with three equivalent NiHfNi6B3 tetrahedra, a faceface with one HfNi16 tetrahedra, and faces with six equivalent NiHfNi6B3 tetrahedra. All Ni–Ni bond lengths are 2.66 Å. All Ni–B bond lengths are 2.14 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Hf, nine Ni, and two equivalent B atoms. There are one shorter (2.35 Å) and four longer (2.59 Å) Ni–Ni bond lengths. Both Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.