The crystal structure described by TbNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. 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 are 31°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Tb(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Tb(1) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_TbNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.180
_cell_length_b   5.497
_cell_length_c   7.412
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.051
_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
  Tb  Tb0  1  0.018  0.929  0.250  1.0
  Tb  Tb1  1  0.482  0.429  0.250  1.0
  Tb  Tb2  1  0.518  0.571  0.750  1.0
  Tb  Tb3  1  0.982  0.071  0.750  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.500  0.000  0.000  1.0
  Ni  Ni7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.095  0.476  0.750  1.0
  O  O9  1  0.198  0.198  0.452  1.0
  O  O10  1  0.198  0.198  0.048  1.0
  O  O11  1  0.302  0.698  0.452  1.0
  O  O12  1  0.302  0.698  0.048  1.0
  O  O13  1  0.405  0.976  0.750  1.0
  O  O14  1  0.595  0.024  0.250  1.0
  O  O15  1  0.698  0.302  0.952  1.0
  O  O16  1  0.698  0.302  0.548  1.0
  O  O17  1  0.802  0.802  0.952  1.0
  O  O18  1  0.802  0.802  0.548  1.0
  O  O19  1  0.905  0.524  0.250  1.0
[/CIF]
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The crystal structure described by TbNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. 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 are 31°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Tb(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Tb(1) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_TbNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.180
_cell_length_b   5.497
_cell_length_c   7.412
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.051
_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
  Tb  Tb0  1  0.018  0.929  0.250  1.0
  Tb  Tb1  1  0.482  0.429  0.250  1.0
  Tb  Tb2  1  0.518  0.571  0.750  1.0
  Tb  Tb3  1  0.982  0.071  0.750  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.500  0.000  0.000  1.0
  Ni  Ni7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.095  0.476  0.750  1.0
  O  O9  1  0.198  0.198  0.452  1.0
  O  O10  1  0.198  0.198  0.048  1.0
  O  O11  1  0.302  0.698  0.452  1.0
  O  O12  1  0.302  0.698  0.048  1.0
  O  O13  1  0.405  0.976  0.750  1.0
  O  O14  1  0.595  0.024  0.250  1.0
  O  O15  1  0.698  0.302  0.952  1.0
  O  O16  1  0.698  0.302  0.548  1.0
  O  O17  1  0.802  0.802  0.952  1.0
  O  O18  1  0.802  0.802  0.548  1.0
  O  O19  1  0.905  0.524  0.250  1.0
[/CIF]
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