Materials Data on Mn3(Ni10P3)2 by Materials Project
Mn3Ni20P6 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 in a distorted tetrahedral geometry to four equivalent Ni atoms. All Mn–Ni bond lengths are 2.46 Å. In the second Mn site, Mn is bonded to twelve equivalent Ni and six equivalent P atoms to form distorted MnNi12P6 cuboctahedra that share corners with twenty-four equivalent NiMnP3 tetrahedra. All Mn–Ni bond lengths are 2.70 Å. All Mn–P bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Mn and three equivalent P atoms to form NiMnP3 tetrahedra that share corners with three equivalent MnNi12P6 cuboctahedra, corners with six equivalent NiMnP3 tetrahedra, and edges with three equivalent NiMnP3 tetrahedra. All Ni–P bond lengths are 2.26 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Mn and two equivalent P atoms. Both Ni–P bond lengths are 2.15 Å. P is bonded in a 8-coordinate geometry to one Mn and eight Ni atoms.