DOE OSTI2020
CrFeP2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight equivalent FeP6 octahedra, edges with two equivalent CrP6 octahedra, edges with four equivalent FeP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Cr–P bond distances ranging from 2.32–2.41 Å. Fe3+ is bonded to six P3- atoms to form distorted FeP6 octahedra that share corners with four equivalent FeP6 octahedra, corners with eight equivalent CrP6 octahedra, edges with two equivalent FeP6 octahedra, edges with four equivalent CrP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Fe–P bond distances ranging from 2.25–2.35 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Cr3+ and four equivalent Fe3+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent Cr3+ and two equivalent Fe3+ atoms.