Materials Data on NbNiP by Materials Project

Abstract

PNiNb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb2+ is bonded to five equivalent P3- atoms to form distorted NbP5 trigonal bipyramids that share corners with eight equivalent NiP4 tetrahedra, corners with eight equivalent NbP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.60–2.63 Å. Ni1+ is bonded to four equivalent P3- atoms to form NiP4 tetrahedra that share corners with eight equivalent NiP4 tetrahedra, corners with eight equivalent NbP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent NbP5 trigonal bipyramids. There are three shorter (2.29 Å) and one longer (2.36 Å) Ni–P bond lengths. P3- is bonded in a 9-coordinate geometry to five equivalent Nb2+ and four equivalent Ni1+ atoms.