Materials Data on LiTlO2 by Materials Project

Abstract

LiTlO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.38 Å) Li–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 LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.38 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OLi2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Tl3+ atoms to form OLi4Tl2 octahedra that share corners with six equivalent OLi4Tl2 octahedra and edges with twelve OLi2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.