Materials Data on Al2(Ni7B2)3 by Materials Project

Abstract

Al2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to one Al and three equivalent B atoms to form a mixture of edge and corner-sharing NiAlB3 tetrahedra. The Ni–Al bond length is 2.40 Å. All Ni–B bond lengths are 2.08 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.50 Å. Both Ni–B bond lengths are 2.08 Å. In the third Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. Al is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. B is bonded in a 8-coordinate geometry to eight Ni atoms.