The structure described by TlNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 32-36°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 32-36°. Tl(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), and three equivalent Tl(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ni(1), one Ni(2), and three equivalent Tl(1) atoms. In the third O site, O(3) is bonded to one Ni(1), one Ni(2), and two equivalent Tl(1) atoms to form distorted corner-sharing OTl2Ni2 tetrahedra. is represented by the CIF card [CIF]
data_TlNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.458
_cell_length_b   5.328
_cell_length_c   9.359
_cell_angle_alpha   55.267
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   223.641
_cell_formula_units_Z   4
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  0.550  0.731  0.753  1.0
  Tl  Tl1  1  0.950  0.731  0.253  1.0
  Tl  Tl2  1  0.450  0.269  0.247  1.0
  Tl  Tl3  1  0.050  0.269  0.747  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.290  0.746  0.561  1.0
  O  O9  1  0.302  0.347  0.947  1.0
  O  O10  1  0.198  0.347  0.447  1.0
  O  O11  1  0.802  0.653  0.553  1.0
  O  O12  1  0.790  0.254  0.939  1.0
  O  O13  1  0.952  0.861  0.744  1.0
  O  O14  1  0.210  0.746  0.061  1.0
  O  O15  1  0.048  0.139  0.256  1.0
  O  O16  1  0.548  0.861  0.244  1.0
  O  O17  1  0.698  0.653  0.053  1.0
  O  O18  1  0.452  0.139  0.756  1.0
  O  O19  1  0.710  0.254  0.439  1.0
[/CIF]
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The structure described by TlNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 32-36°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 32-36°. Tl(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), and three equivalent Tl(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ni(1), one Ni(2), and three equivalent Tl(1) atoms. In the third O site, O(3) is bonded to one Ni(1), one Ni(2), and two equivalent Tl(1) atoms to form distorted corner-sharing OTl2Ni2 tetrahedra. is represented by the CIF card [CIF]
data_TlNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.458
_cell_length_b   5.328
_cell_length_c   9.359
_cell_angle_alpha   55.267
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   223.641
_cell_formula_units_Z   4
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  0.550  0.731  0.753  1.0
  Tl  Tl1  1  0.950  0.731  0.253  1.0
  Tl  Tl2  1  0.450  0.269  0.247  1.0
  Tl  Tl3  1  0.050  0.269  0.747  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.290  0.746  0.561  1.0
  O  O9  1  0.302  0.347  0.947  1.0
  O  O10  1  0.198  0.347  0.447  1.0
  O  O11  1  0.802  0.653  0.553  1.0
  O  O12  1  0.790  0.254  0.939  1.0
  O  O13  1  0.952  0.861  0.744  1.0
  O  O14  1  0.210  0.746  0.061  1.0
  O  O15  1  0.048  0.139  0.256  1.0
  O  O16  1  0.548  0.861  0.244  1.0
  O  O17  1  0.698  0.653  0.053  1.0
  O  O18  1  0.452  0.139  0.756  1.0
  O  O19  1  0.710  0.254  0.439  1.0
[/CIF]
.