Materials Data on MnCoB2O5 by Materials Project
MnCoB2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two equivalent MnO6 octahedra and edges with two equivalent CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.39 Å. Co2+ 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 are a spread of Co–O bond distances ranging from 2.06–2.24 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+, one Co2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Co2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Co2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one B3+ atom.