The crystal structure described by TbFeO3 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(2) and six equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 36-37°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Tb(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Tb(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OTb2Fe2 trigonal pyramids. is represented by the CIF card [CIF]
data_TbFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.302
_cell_length_b   5.627
_cell_length_c   7.637
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.845
_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  0.930  0.750  1.0
  Tb  Tb1  1  0.518  0.570  0.250  1.0
  Tb  Tb2  1  0.482  0.430  0.750  1.0
  Tb  Tb3  1  0.982  0.070  0.250  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.691  0.306  0.443  1.0
  O  O9  1  0.191  0.194  0.557  1.0
  O  O10  1  0.809  0.806  0.057  1.0
  O  O11  1  0.309  0.694  0.943  1.0
  O  O12  1  0.309  0.694  0.557  1.0
  O  O13  1  0.809  0.806  0.443  1.0
  O  O14  1  0.191  0.194  0.943  1.0
  O  O15  1  0.691  0.306  0.057  1.0
  O  O16  1  0.112  0.461  0.250  1.0
  O  O17  1  0.612  0.039  0.750  1.0
  O  O18  1  0.388  0.961  0.250  1.0
  O  O19  1  0.888  0.539  0.750  1.0
[/CIF]
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The crystal structure described by TbFeO3 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(2) and six equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 36-37°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Tb(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to two equivalent Tb(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OTb2Fe2 trigonal pyramids. is represented by the CIF card [CIF]
data_TbFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.302
_cell_length_b   5.627
_cell_length_c   7.637
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.845
_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  0.930  0.750  1.0
  Tb  Tb1  1  0.518  0.570  0.250  1.0
  Tb  Tb2  1  0.482  0.430  0.750  1.0
  Tb  Tb3  1  0.982  0.070  0.250  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.691  0.306  0.443  1.0
  O  O9  1  0.191  0.194  0.557  1.0
  O  O10  1  0.809  0.806  0.057  1.0
  O  O11  1  0.309  0.694  0.943  1.0
  O  O12  1  0.309  0.694  0.557  1.0
  O  O13  1  0.809  0.806  0.443  1.0
  O  O14  1  0.191  0.194  0.943  1.0
  O  O15  1  0.691  0.306  0.057  1.0
  O  O16  1  0.112  0.461  0.250  1.0
  O  O17  1  0.612  0.039  0.750  1.0
  O  O18  1  0.388  0.961  0.250  1.0
  O  O19  1  0.888  0.539  0.750  1.0
[/CIF]
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