Materials Data on NaLaO2 by Materials Project

Abstract

NaLaO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent LaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Na–O bond lengths are 2.66 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All La–O bond lengths are 2.45 Å. O2- is bonded to three equivalent Na1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing ONa3La3 octahedra. The corner-sharing octahedral tilt angles are 0°.