Materials Data on Mn3CoP4 by Materials Project
Mn3CoP4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P2- atoms to form distorted MnP6 octahedra that share corners with four equivalent CoP6 octahedra, corners with eight equivalent MnP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent CoP6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Mn–P bond distances ranging from 2.22–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to six P2- atoms to form distorted MnP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent MnP6 octahedra, edges with four equivalent CoP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Mn–P bond distances ranging from 2.27–2.40 Å. In the third Mn2+ site, Mn2+ is bonded to six P2- atoms to form distorted MnP6 octahedra that share corners with four equivalent MnP6 octahedra, corners with eight equivalent CoP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Mn–P bond distances ranging from 2.29–2.38 Å. Co2+ is bonded to six P2- atoms to form distorted CoP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent CoP6 octahedra, edges with four equivalent MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Co–P bond distances ranging from 2.24–2.36 Å. There are four inequivalent P2- sites. In the first P2- site, P2- is bonded in a 6-coordinate geometry to five Mn2+ and one Co2+ atom. In the second P2- site, P2- is bonded in a 6-coordinate geometry to five Mn2+ and one Co2+ atom. In the third P2- site, P2- is bonded in a 6-coordinate geometry to four Mn2+ and two equivalent Co2+ atoms. In the fourth P2- site, P2- is bonded in a 6-coordinate geometry to four Mn2+ and two equivalent Co2+ atoms.