Materials Data on NaTlO2 by Materials Project

Abstract

NaTlO2 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 TlO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–O bond lengths are 2.50 Å. Tl3+ is bonded to six equivalent O2- atoms to form TlO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Tl–O bond lengths are 2.34 Å. O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.