Materials Data on Nb2(Ni7B2)3 by Materials Project

Abstract

Ni21Nb2B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Nb–Ni bond lengths are 2.45 Å. There are three inequivalent Ni sites. In the first 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 2.54 Å. Both Ni–B bond lengths are 2.06 Å. In the second Ni site, Ni is bonded to one Nb and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiNbB3 tetrahedra. All Ni–B bond lengths are 2.12 Å. In the third Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. B is bonded in a 8-coordinate geometry to eight Ni atoms.