Materials Data on Ni23B6 by Materials Project

Abstract

Ni23B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four 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 2.49 Å. Both Ni–B bond lengths are 2.07 Å. In the second Ni site, Ni is bonded in a 3-coordinate geometry to one Ni and three equivalent B atoms. The Ni–Ni bond length is 2.37 Å. All Ni–B bond lengths are 2.08 Å. In the third Ni site, Ni is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. In the fourth 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.