TlNiO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra and faces with eight equivalent Tl(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-6°. Tl(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted TlO12 cuboctahedra that share corners with twelve equivalent Tl(1)O12 cuboctahedra, faces with six equivalent Tl(1)O12 cuboctahedra, and faces with eight equivalent Ni(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ni(1) and four equivalent Tl(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ni(1) and four equivalent Tl(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ni(1) and four equivalent Tl(1) atoms.
TlNiO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra and faces with eight equivalent Tl(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-6°. There is one shorter (1.89 Å) and one longer (1.90 Å) Ni(1)-O(1) bond length. There is one shorter (1.89 Å) and one longer (1.90 Å) Ni(1)-O(2) bond length. There is one shorter (1.89 Å) and one longer (1.91 Å) Ni(1)-O(3) bond length. Tl(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted TlO12 cuboctahedra that share corners with twelve equivalent Tl(1)O12 cuboctahedra, faces with six equivalent Tl(1)O12 cuboctahedra, and faces with eight equivalent Ni(1)O6 octahedra. There are a spread of Tl(1)-O(1) bond distances ranging from 2.60-2.74 Å. There are a spread of Tl(1)-O(2) bond distances ranging from 2.55-2.83 Å. There are a spread of Tl(1)-O(3) bond distances ranging from 2.53-2.84 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ni(1) and four equivalent Tl(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ni(1) and four equivalent Tl(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ni(1) and four equivalent Tl(1) atoms.