Materials Data on Mg3(Ni10B3)2 by Materials Project
Mg3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to sixteen Ni atoms to form distorted MgNi16 tetrahedra that share edges with six equivalent MgNi16 tetrahedra, edges with twelve equivalent NiMgNi6B3 tetrahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with four equivalent NiMgNi6B3 tetrahedra. There are four shorter (2.48 Å) and twelve longer (2.90 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded to twelve equivalent Ni atoms to form MgNi12 cuboctahedra that share edges with twenty-four equivalent NiMgNi6B3 tetrahedra and faces with eight equivalent MgNi16 tetrahedra. All Mg–Ni bond lengths are 2.54 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Mg, six equivalent Ni, and three equivalent B atoms to form NiMgNi6B3 tetrahedra that share corners with three equivalent NiMgNi6B3 tetrahedra, edges with three equivalent MgNi12 cuboctahedra, edges with three equivalent MgNi16 tetrahedra, edges with three equivalent NiMgNi6B3 tetrahedra, a faceface with one MgNi16 tetrahedra, and faces with six equivalent NiMgNi6B3 tetrahedra. All Ni–Ni bond lengths are 2.64 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 Mg, nine Ni, and two equivalent B atoms. There are one shorter (2.38 Å) and four longer (2.54 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.