Materials Data on Zr3(Ni10B3)2 by Materials Project

Abstract

Zr3Ni20B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve equivalent Ni atoms to form distorted ZrNi12 cuboctahedra that share edges with twenty-four equivalent NiZrNi6B3 tetrahedra and faces with eight equivalent ZrNi16 tetrahedra. All Zr–Ni bond lengths are 2.60 Å. In the second Zr site, Zr is bonded to sixteen Ni atoms to form distorted ZrNi16 tetrahedra that share edges with six equivalent ZrNi16 tetrahedra, edges with twelve equivalent NiZrNi6B3 tetrahedra, faces with four equivalent ZrNi12 cuboctahedra, and faces with four equivalent NiZrNi6B3 tetrahedra. There are four shorter (2.52 Å) and twelve longer (2.92 Å) Zr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Zr, six equivalent Ni, and three equivalent B atoms to form distorted NiZrNi6B3 tetrahedra that share corners with three equivalent NiZrNi6B3 tetrahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with three equivalent ZrNi16 tetrahedra, edges with three equivalent NiZrNi6B3 tetrahedra, a faceface with one ZrNi16 tetrahedra, and faces with six equivalent NiZrNi6B3 tetrahedra. All Ni–Ni bond lengths are 2.67 Å. All Ni–B bond lengths are 2.13 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Zr, nine Ni, and two equivalent B atoms. There are one shorter (2.35 Å) and four longer (2.60 Å) Ni–Ni bond lengths. Both Ni–B bond lengths are 2.11 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.