TlNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 33-36°. Tl(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(1) and two equivalent Tl(1) atoms to form distorted corner-sharing OTl2Ni2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ni(1) and two equivalent Tl(1) atoms.
TlNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 33-36°. Both Ni(1)-O(1) bond lengths are 2.03 Å. All Ni(1)-O(2) bond lengths are 1.99 Å. Tl(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There is one shorter (2.24 Å) and one longer (2.30 Å) Tl(1)-O(1) bond length. There are two shorter (2.27 Å) and two longer (2.49 Å) Tl(1)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(1) and two equivalent Tl(1) atoms to form distorted corner-sharing OTl2Ni2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ni(1) and two equivalent Tl(1) atoms.