Materials Data on Cr3NiP4 by Materials Project

Abstract

Cr3NiP4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with four equivalent NiP6 octahedra, corners with eight equivalent CrP6 octahedra, edges with four equivalent CrP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent NiP6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Cr–P bond distances ranging from 2.27–2.40 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight equivalent CrP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with four equivalent NiP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Cr–P bond distances ranging from 2.31–2.41 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight equivalent NiP6 octahedra, edges with two equivalent CrP6 octahedra, edges with four equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Cr–P bond distances ranging from 2.30–2.40 Å. Ni2+ is bonded to six P3- atoms to form distorted NiP6 octahedra that share corners with eight equivalent CrP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent NiP6 octahedra, edges with four equivalent CrP6 octahedra, and faces with two equivalent CrP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Ni–P bond distances ranging from 2.31–2.41 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to five Cr+3.33+ and one Ni2+ atom. In the second P3- site, P3- is bonded in a 6-coordinate geometry to five Cr+3.33+ and one Ni2+ atom. In the third P3- site, P3- is bonded in a 6-coordinate geometry to four Cr+3.33+ and two equivalent Ni2+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to four Cr+3.33+ and two equivalent Ni2+ atoms.