Materials Data on Ni20(SnB2)3 by Materials Project

Abstract

Ni20(B2Sn)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent B and one Sn atom. Both Ni–B bond lengths are 2.14 Å. The Ni–Sn bond length is 2.58 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 2.51 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms.