Materials Data on Ni21(GeB3)2 by Materials Project

Abstract

Ni21(B3Ge)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 2.49 Å. Both Ni–B bond lengths are 2.07 Å. In the second Ni site, Ni is bonded to three equivalent B and one Ge atom to form a mixture of distorted corner and edge-sharing NiGeB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. The Ni–Ge bond length is 2.38 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. Ge is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms.