Materials Data on Y(CoO2)2 by Materials Project

Abstract

Y(CoO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are three shorter (2.13 Å) and one longer (2.18 Å) Y–O bond lengths. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six CoO6 octahedra. There are four shorter (1.98 Å) and two longer (2.04 Å) Co–O bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded to six equivalent O2- atoms to form distorted CoO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYCo3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYCo3 tetrahedra.