Materials Data on Mn3CrP4 by Materials Project

Abstract

CrMn3P4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cr6+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent CrP6 octahedra, edges with four equivalent MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Cr–P bond distances ranging from 2.28–2.40 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P3- atoms to form distorted MnP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight equivalent MnP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mn–P bond distances ranging from 2.28–2.41 Å. In the second Mn2+ site, Mn2+ is bonded to six P3- atoms to form distorted MnP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent MnP6 octahedra, edges with four equivalent CrP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mn–P bond distances ranging from 2.28–2.39 Å. In the third Mn2+ site, Mn2+ is bonded to six P3- atoms to form distorted MnP6 octahedra that share corners with four equivalent MnP6 octahedra, corners with eight equivalent CrP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mn–P bond distances ranging from 2.27–2.39 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to one Cr6+ and five Mn2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to one Cr6+ and five Mn2+ atoms. In the third P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Cr6+ and four Mn2+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Cr6+ and four Mn2+ atoms.