Materials Data on KYO2 by Materials Project

Abstract

KYO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent YO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All K–O bond lengths are 2.82 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Y–O bond lengths are 2.33 Å. O2- is bonded to three equivalent K1+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing OK3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.