The material described by 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.786
_cell_length_b   3.785
_cell_length_c   3.798
_cell_angle_alpha   89.812
_cell_angle_beta   89.807
_cell_angle_gamma   90.226
_symmetry_Int_Tables_number   1
_cell_volume   54.434
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Tl  Tl0  1  0.988  0.991  1.000  1.0
  Ni  Ni1  1  0.504  0.507  0.509  1.0
  O  O2  1  0.501  0.504  0.011  1.0
  O  O3  1  0.530  0.009  0.511  1.0
  O  O4  1  0.007  0.530  0.519  1.0
[/CIF]
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The material described by 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.786
_cell_length_b   3.785
_cell_length_c   3.798
_cell_angle_alpha   89.812
_cell_angle_beta   89.807
_cell_angle_gamma   90.226
_symmetry_Int_Tables_number   1
_cell_volume   54.434
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Tl  Tl0  1  0.988  0.991  1.000  1.0
  Ni  Ni1  1  0.504  0.507  0.509  1.0
  O  O2  1  0.501  0.504  0.011  1.0
  O  O3  1  0.530  0.009  0.511  1.0
  O  O4  1  0.007  0.530  0.519  1.0
[/CIF]
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