Materials Data on In(Ni11B3)2 by Materials Project

Abstract

In(Ni11B3)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni, one In, and two equivalent B atoms. The Ni–Ni bond length is 2.49 Å. The Ni–In bond length is 2.90 Å. Both Ni–B bond lengths are 2.07 Å. In the second Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with four equivalent InNi16 tetrahedra. In the third Ni site, Ni is bonded in a 3-coordinate geometry to one Ni and three equivalent B atoms. The Ni–Ni bond length is 2.34 Å. All Ni–B bond lengths are 2.10 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to one In and three equivalent B atoms. The Ni–In bond length is 2.53 Å. All Ni–B bond lengths are 2.04 Å. In the fifth Ni site, Ni is bonded in a tetrahedral geometry to four equivalent Ni atoms. In is bonded to sixteen Ni atoms to form distorted InNi16 tetrahedra that share faces with four equivalent NiNi12 cuboctahedra. B is bonded in a 8-coordinate geometry to eight Ni atoms.