The material structure described by FeTlO2 crystallizes in the trigonal R-3m space group. Fe(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. Tl(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Fe(1) and two equivalent Tl(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_TlFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.395
_cell_length_b   6.395
_cell_length_c   6.395
_cell_angle_alpha   55.482
_cell_angle_beta   55.482
_cell_angle_gamma   55.482
_symmetry_Int_Tables_number   1
_cell_volume   165.503
_cell_formula_units_Z   2
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  0.797  0.797  0.797  1.0
  Tl  Tl1  1  0.203  0.203  0.203  1.0
  Fe  Fe2  1  0.384  0.384  0.384  1.0
  Fe  Fe3  1  0.616  0.616  0.616  1.0
  O  O4  1  0.000  0.500  0.500  1.0
  O  O5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.500  0.500  0.000  1.0
[/CIF]
.
The material structure described by FeTlO2 crystallizes in the trigonal R-3m space group. Fe(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. Tl(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Fe(1) and two equivalent Tl(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_TlFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.395
_cell_length_b   6.395
_cell_length_c   6.395
_cell_angle_alpha   55.482
_cell_angle_beta   55.482
_cell_angle_gamma   55.482
_symmetry_Int_Tables_number   1
_cell_volume   165.503
_cell_formula_units_Z   2
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  0.797  0.797  0.797  1.0
  Tl  Tl1  1  0.203  0.203  0.203  1.0
  Fe  Fe2  1  0.384  0.384  0.384  1.0
  Fe  Fe3  1  0.616  0.616  0.616  1.0
  O  O4  1  0.000  0.500  0.500  1.0
  O  O5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.500  0.500  0.000  1.0
[/CIF]
.