Materials Data on ZrNiP by Materials Project

Abstract

ZrNiP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent P3- atoms to form ZrP5 trigonal bipyramids that share corners with twelve equivalent NiP6 octahedra, corners with eight equivalent ZrP5 trigonal bipyramids, edges with six equivalent ZrP5 trigonal bipyramids, and faces with six equivalent NiP6 octahedra. The corner-sharing octahedra tilt angles range from 26–64°. There are two shorter (2.61 Å) and three longer (2.62 Å) Zr–P bond lengths. Ni1+ is bonded to six equivalent P3- atoms to form distorted NiP6 octahedra that share corners with twelve equivalent NiP6 octahedra, corners with twelve equivalent ZrP5 trigonal bipyramids, edges with six equivalent NiP6 octahedra, faces with two equivalent NiP6 octahedra, and faces with six equivalent ZrP5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. All Ni–P bond lengths are 2.93 Å. P3- is bonded to five equivalent Zr2+ and six equivalent Ni1+ atoms to form a mixture of distorted corner and face-sharing PZr5Ni6 trigonal bipyramids.