Materials Data on Mn2(Ni7B2)3 by Materials Project

Abstract

Mn2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Mn–Ni bond lengths are 2.36 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to one Mn and three equivalent B atoms to form a mixture of edge and corner-sharing NiMnB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. Both Ni–B bond lengths are 2.05 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.