The structure described by TlFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. Tl(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(1) and two equivalent Tl(1) atoms to form distorted corner-sharing OTl2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_TlFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.403
_cell_length_b   5.546
_cell_length_c   7.929
_cell_angle_alpha   90.000
_cell_angle_beta   90.012
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   237.571
_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  0.982  0.050  0.250  1.0
  Tl  Tl1  1  0.482  0.450  0.750  1.0
  Tl  Tl2  1  0.518  0.550  0.250  1.0
  Tl  Tl3  1  0.018  0.950  0.750  1.0
  Fe  Fe4  1  1.000  0.500  1.000  1.0
  Fe  Fe5  1  0.500  1.000  0.500  1.0
  Fe  Fe6  1  0.500  0.000  1.000  1.0
  Fe  Fe7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.112  0.447  0.250  1.0
  O  O9  1  0.612  0.053  0.750  1.0
  O  O10  1  0.388  0.947  0.250  1.0
  O  O11  1  0.888  0.553  0.750  1.0
  O  O12  1  0.697  0.300  0.061  1.0
  O  O13  1  0.197  0.200  0.939  1.0
  O  O14  1  0.803  0.800  0.439  1.0
  O  O15  1  0.303  0.700  0.561  1.0
  O  O16  1  0.303  0.700  0.939  1.0
  O  O17  1  0.803  0.800  0.061  1.0
  O  O18  1  0.197  0.200  0.561  1.0
  O  O19  1  0.697  0.300  0.439  1.0
[/CIF]
.
The structure described by TlFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. Tl(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(1) and two equivalent Tl(1) atoms to form distorted corner-sharing OTl2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_TlFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.403
_cell_length_b   5.546
_cell_length_c   7.929
_cell_angle_alpha   90.000
_cell_angle_beta   90.012
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   237.571
_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  0.982  0.050  0.250  1.0
  Tl  Tl1  1  0.482  0.450  0.750  1.0
  Tl  Tl2  1  0.518  0.550  0.250  1.0
  Tl  Tl3  1  0.018  0.950  0.750  1.0
  Fe  Fe4  1  1.000  0.500  1.000  1.0
  Fe  Fe5  1  0.500  1.000  0.500  1.0
  Fe  Fe6  1  0.500  0.000  1.000  1.0
  Fe  Fe7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.112  0.447  0.250  1.0
  O  O9  1  0.612  0.053  0.750  1.0
  O  O10  1  0.388  0.947  0.250  1.0
  O  O11  1  0.888  0.553  0.750  1.0
  O  O12  1  0.697  0.300  0.061  1.0
  O  O13  1  0.197  0.200  0.939  1.0
  O  O14  1  0.803  0.800  0.439  1.0
  O  O15  1  0.303  0.700  0.561  1.0
  O  O16  1  0.303  0.700  0.939  1.0
  O  O17  1  0.803  0.800  0.061  1.0
  O  O18  1  0.197  0.200  0.561  1.0
  O  O19  1  0.697  0.300  0.439  1.0
[/CIF]
.