Materials Data on Fe3(Ni10B3)2 by Materials Project

Abstract

Fe3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Fe–Ni bond lengths are 2.50 Å. In the second Fe site, Fe is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Fe–Ni bond lengths are 2.41 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. In the second Ni site, Ni is bonded to one Fe and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiFeB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.