Materials Data on MnCo3O8 by Materials Project
MnCo3O8 is trigonal omega-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three MnCo3O8 sheets oriented in the (0, 0, 1) direction. Mn7+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with six equivalent CoO6 octahedra. All Mn–O bond lengths are 1.93 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent MnO6 octahedra and edges with four equivalent CoO6 octahedra. There is four shorter (1.89 Å) and two longer (1.90 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn7+ and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co3+ atoms.