Materials Data on Ta3(Ni10B3)2 by Materials Project

Abstract

Ta3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted cuboctahedral geometry to twelve equivalent Ni atoms. All Ta–Ni bond lengths are 2.56 Å. In the second Ta site, Ta is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Ta–Ni bond lengths are 2.46 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Ta and three equivalent B atoms to form a mixture of edge and corner-sharing NiTaB3 tetrahedra. All Ni–B bond lengths are 2.12 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Ta and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.