Materials Data on NiP3 by Materials Project
NiP3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ni1+ is bonded to six equivalent P+0.33- atoms to form NiP6 octahedra that share corners with six equivalent NiP6 octahedra and corners with twelve equivalent PNi2P2 tetrahedra. The corner-sharing octahedral tilt angles are 62°. All Ni–P bond lengths are 2.28 Å. P+0.33- is bonded to two equivalent Ni1+ and two equivalent P+0.33- atoms to form distorted PNi2P2 tetrahedra that share corners with four equivalent NiP6 octahedra, corners with ten equivalent PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are one shorter (2.24 Å) and one longer (2.25 Å) P–P bond lengths.