Materials Data on NiP by Materials Project

Abstract

NiP crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five P2- atoms to form distorted NiP5 square pyramids that share corners with four equivalent NiP6 octahedra, corners with two equivalent NiP5 square pyramids, edges with two equivalent NiP6 octahedra, and edges with three equivalent NiP5 square pyramids. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ni–P bond distances ranging from 2.25–2.37 Å. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to six P2- atoms. There are a spread of Ni–P bond distances ranging from 2.26–2.85 Å. In the third Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five P2- atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.32 Å. In the fourth Ni2+ site, Ni2+ is bonded to six P2- atoms to form distorted NiP6 octahedra that share corners with eight equivalent NiP5 square pyramids, edges with four equivalent NiP5 square pyramids, and faces with two equivalent NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.37 Å. There are four inequivalent P2- sites. In the first P2- site, P2- is bonded in a 5-coordinate geometry to five Ni2+ atoms. In the second P2- site, P2- is bonded in a 5-coordinate geometry to five Ni2+ atoms. In the third P2- site, P2- is bonded in a 6-coordinate geometry to six Ni2+ atoms. In the fourth P2- site, P2- is bonded in a 5-coordinate geometry to six Ni2+ atoms.