Materials Data on ZrCoO3 by Materials Project

Abstract

ZrO2(CoO) is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form distorted ZrO6 octahedra that share corners with nine equivalent CoO6 octahedra, edges with three equivalent ZrO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are three shorter (2.06 Å) and three longer (2.23 Å) Zr–O bond lengths. Co2+ is bonded to six equivalent O2- atoms to form distorted CoO6 octahedra that share corners with nine equivalent ZrO6 octahedra, edges with three equivalent CoO6 octahedra, and a faceface with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are three shorter (2.11 Å) and three longer (2.22 Å) Co–O bond lengths. O2- is bonded to two equivalent Zr4+ and two equivalent Co2+ atoms to form a mixture of distorted edge and corner-sharing OZr2Co2 trigonal pyramids.