Materials Data on Zr2(Ni7B2)3 by Materials Project

Abstract

Zr2Ni21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded to sixteen Ni atoms to form distorted ZrNi16 tetrahedra that share edges with six equivalent ZrNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.50 Å) and twelve longer (2.91 Å) Zr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent ZrNi16 tetrahedra. All Ni–Ni bond lengths are 2.54 Å. In the second Ni site, Ni is bonded to one Zr and three equivalent B atoms to form a mixture of corner and edge-sharing NiZrB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Zr, one Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.