Materials Data on Ni21(SnB3)2 by Materials Project

Abstract

Ni21(B3Sn)2 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 in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.51 Å. Both Ni–B bond lengths are 2.09 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent B and one Sn atom. All Ni–B bond lengths are 2.09 Å. The Ni–Sn bond length is 2.48 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. Sn is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms.