Materials Data on NaTlO2 by Materials Project

Abstract

NaTlO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.26 Å) and four longer (2.44 Å) Na–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six equivalent TlO6 octahedra, edges with four equivalent TlO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.26 Å) and four longer (2.44 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and four equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Tl3+ atoms to form ONa4Tl2 octahedra that share corners with six equivalent ONa4Tl2 octahedra and edges with twelve ONa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.