Materials Data on Mg3(Ni10P3)2 by Materials Project
Mg3(Ni10P3)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 twelve equivalent Ni and six equivalent P atoms to form distorted MgNi12P6 cuboctahedra that share corners with twenty-four equivalent NiMgP3 tetrahedra. All Mg–Ni bond lengths are 2.74 Å. All Mg–P bond lengths are 2.93 Å. In the second Mg site, Mg is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.58 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Mg and three equivalent P atoms to form NiMgP3 tetrahedra that share corners with three equivalent MgNi12P6 cuboctahedra, corners with six equivalent NiMgP3 tetrahedra, and edges with three equivalent NiMgP3 tetrahedra. All Ni–P bond lengths are 2.25 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Mg and two equivalent P atoms. Both Ni–P bond lengths are 2.18 Å. P is bonded in a 8-coordinate geometry to one Mg and eight Ni atoms.