Materials Data on AlTlO3 by Materials Project

Abstract

TlAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.22–2.72 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There is four shorter (1.94 Å) and two longer (1.98 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tl3+ and two equivalent Al3+ atoms to form distorted corner-sharing OAl2Tl2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tl3+ and two equivalent Al3+ atoms.