Materials Data on Mn2CoO6 by Materials Project

Abstract

Mn2CoO6 is trigonal omega-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mn2CoO6 sheet oriented in the (0, 1, -1) direction. there are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent CoO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent CoO6 octahedra and edges with four MnO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Mn–O bond length. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent CoO6 octahedra and edges with four MnO6 octahedra. There is two shorter (1.89 Å) and four longer (1.90 Å) Co–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+4.50+ and one Co3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+4.50+ and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+4.50+ and two equivalent Co3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+4.50+ and one Co3+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.50+ atoms.