Materials Data on MnCrP2 by Materials Project
CrMnP2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cr4+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight equivalent MnP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with four equivalent MnP6 pentagonal pyramids, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cr–P bond distances ranging from 2.32–2.40 Å. Mn2+ is bonded to six P3- atoms to form distorted MnP6 pentagonal pyramids that share corners with eight equivalent CrP6 octahedra, corners with four equivalent MnP6 pentagonal pyramids, edges with four equivalent CrP6 octahedra, edges with two equivalent MnP6 pentagonal pyramids, and faces with two equivalent MnP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Mn–P bond distances ranging from 2.26–2.37 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Cr4+ and four equivalent Mn2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent Cr4+ and two equivalent Mn2+ atoms.