TlAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tl(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Al(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tl(1) and two equivalent Al(1) atoms to form distorted corner-sharing OAl2Tl2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Tl(1) and two equivalent Al(1) atoms.
TlAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tl(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. There is one shorter (2.22 Å) and one longer (2.36 Å) Tl(1)-O(1) bond length. There are a spread of Tl(1)-O(2) bond distances ranging from 2.26-2.72 Å. Al(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. Both Al(1)-O(1) bond lengths are 1.98 Å. All Al(1)-O(2) bond lengths are 1.94 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tl(1) and two equivalent Al(1) atoms to form distorted corner-sharing OAl2Tl2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Tl(1) and two equivalent Al(1) atoms.