Materials Data on MnFeP2 by Materials Project
MnFeP2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Mn2+ is bonded to six P+2.50- atoms to form distorted MnP6 octahedra that share corners with four equivalent MnP6 octahedra, corners with eight equivalent FeP6 octahedra, edges with two equivalent MnP6 octahedra, edges with four equivalent FeP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–P bond distances ranging from 2.27–2.38 Å. Fe3+ is bonded to six P+2.50- atoms to form distorted FeP6 octahedra that share corners with four equivalent FeP6 octahedra, corners with eight equivalent MnP6 octahedra, edges with two equivalent FeP6 octahedra, edges with four equivalent MnP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–P bond distances ranging from 2.22–2.34 Å. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded in a 6-coordinate geometry to four equivalent Mn2+ and two equivalent Fe3+ atoms. In the second P+2.50- site, P+2.50- is bonded in a 6-coordinate geometry to two equivalent Mn2+ and four equivalent Fe3+ atoms.