Materials Data on NaYbO2 by Materials Project

Abstract

NaYbO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/m 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 YbO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.49 Å) and two longer (2.50 Å) Na–O bond lengths. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Yb–O bond lengths are 2.32 Å. O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of corner and edge-sharing ONa3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.