Materials Data on MgCoO3 by Materials Project

Abstract

MgCoO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with nine equivalent CoO6 octahedra, edges with three equivalent MgO6 pentagonal pyramids, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are three shorter (2.02 Å) and three longer (2.18 Å) Mg–O bond lengths. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with nine equivalent MgO6 pentagonal pyramids, edges with three equivalent CoO6 octahedra, and a faceface with one MgO6 pentagonal pyramid. There is three shorter (1.87 Å) and three longer (1.88 Å) Co–O bond length. O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Co4+ atoms.