Materials Data on In2(Ni7P2)3 by Materials Project

Abstract

Ni21In2P6 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 to one In and three equivalent P atoms to form a mixture of distorted edge and corner-sharing NiInP3 tetrahedra. The Ni–In bond length is 2.58 Å. All Ni–P bond lengths are 2.26 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent P atoms. The Ni–Ni bond length is 2.73 Å. Both Ni–P bond lengths are 2.16 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent P atoms. All Ni–P bond lengths are 2.91 Å. In is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. P is bonded in a 8-coordinate geometry to nine Ni atoms.