Materials Data on KLaO2 by Materials Project

Abstract

KLaO2 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 KO6 octahedra that share corners with six equivalent LaO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.90 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All La–O bond lengths are 2.47 Å. O2- is bonded to three equivalent K1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing OK3La3 octahedra. The corner-sharing octahedral tilt angles are 0°.