Materials Data on TaTlO3 by Materials Project

Abstract

TlTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.04 Å. Tl1+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Tl–O bond lengths are 2.89 Å. O2- is bonded in a distorted linear geometry to two equivalent Ta5+ and four equivalent Tl1+ atoms.