Materials Data on Sc3(Ni10B3)2 by Materials Project

Abstract

Sc3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to twelve equivalent Ni atoms to form distorted ScNi12 cuboctahedra that share edges with twenty-four equivalent NiScNi6B3 tetrahedra and faces with eight equivalent ScNi16 tetrahedra. All Sc–Ni bond lengths are 2.58 Å. In the second Sc site, Sc is bonded to sixteen Ni atoms to form distorted ScNi16 tetrahedra that share edges with six equivalent ScNi16 tetrahedra, edges with twelve equivalent NiScNi6B3 tetrahedra, faces with four equivalent ScNi12 cuboctahedra, and faces with four equivalent NiScNi6B3 tetrahedra. There are four shorter (2.50 Å) and twelve longer (2.91 Å) Sc–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Sc, six equivalent Ni, and three equivalent B atoms to form distorted NiScNi6B3 tetrahedra that share corners with three equivalent NiScNi6B3 tetrahedra, edges with three equivalent ScNi12 cuboctahedra, edges with three equivalent ScNi16 tetrahedra, edges with three equivalent NiScNi6B3 tetrahedra, a faceface with one ScNi16 tetrahedra, and faces with six equivalent NiScNi6B3 tetrahedra. All Ni–Ni bond lengths are 2.65 Å. All Ni–B bond lengths are 2.13 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Sc, nine Ni, and two equivalent B atoms. There are one shorter (2.36 Å) and four longer (2.58 Å) Ni–Ni bond lengths. Both Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.