Materials Data on TiCoO3 by Materials Project

Abstract

CoTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent CoO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are three shorter (1.88 Å) and three longer (2.12 Å) Ti–O bond lengths. Co2+ is bonded to six equivalent O2- atoms to form distorted CoO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent CoO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are three shorter (2.06 Å) and three longer (2.19 Å) Co–O bond lengths. O2- is bonded to two equivalent Ti4+ and two equivalent Co2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Co2 trigonal pyramids.