Materials Data on Ni21(B3Sb)2 by Materials Project

Abstract

Ni(Ni10B3Sb)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four nickel molecules and one Ni10B3Sb framework. In the Ni10B3Sb framework, there are two inequivalent Ni+1.14+ sites. In the first Ni+1.14+ site, Ni+1.14+ is bonded in a bent 150 degrees geometry to two equivalent B3- atoms. Both Ni–B bond lengths are 2.09 Å. In the second Ni+1.14+ site, Ni+1.14+ is bonded to three equivalent B3- and one Sb3- atom to form a mixture of edge and corner-sharing NiB3Sb tetrahedra. All Ni–B bond lengths are 2.10 Å. The Ni–Sb bond length is 2.46 Å. B3- is bonded in a 8-coordinate geometry to eight Ni+1.14+ atoms. Sb3- is bonded in a distorted tetrahedral geometry to four equivalent Ni+1.14+ atoms.