Materials Data on Mn3(Ni10B3)2 by Materials Project

Abstract

Mn3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve equivalent Ni atoms to form MnNi12 cuboctahedra that share edges with twenty-four equivalent NiMnNi6B3 tetrahedra and faces with eight equivalent MnNi16 tetrahedra. All Mn–Ni bond lengths are 2.50 Å. In the second Mn site, Mn is bonded to sixteen Ni atoms to form distorted MnNi16 tetrahedra that share edges with six equivalent MnNi16 tetrahedra, edges with twelve equivalent NiMnNi6B3 tetrahedra, faces with four equivalent MnNi12 cuboctahedra, and faces with four equivalent NiMnNi6B3 tetrahedra. There are four shorter (2.37 Å) and twelve longer (2.86 Å) Mn–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Mn, six equivalent Ni, and three equivalent B atoms to form NiMnNi6B3 tetrahedra that share corners with three equivalent NiMnNi6B3 tetrahedra, edges with three equivalent MnNi12 cuboctahedra, edges with three equivalent MnNi16 tetrahedra, edges with three equivalent NiMnNi6B3 tetrahedra, a faceface with one MnNi16 tetrahedra, and faces with six equivalent NiMnNi6B3 tetrahedra. All Ni–Ni bond lengths are 2.58 Å. All Ni–B bond lengths are 2.09 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Mn, nine Ni, and two equivalent B atoms. There are one shorter (2.36 Å) and four longer (2.50 Å) Ni–Ni bond lengths. Both Ni–B bond lengths are 2.06 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.