The structure described by Ba2YFe2TlO7 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Fe(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted corner-sharing FeO5 square pyramids. Tl(1) is bonded in a distorted linear geometry to two equivalent O(1) and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Fe(1), and one Tl(1) atom to form distorted OBa4TlFe octahedra that share corners with five equivalent O(1)Ba4TlFe octahedra, edges with four equivalent O(3)Ba2Tl4 octahedra, and edges with four equivalent O(1)Ba4TlFe octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1) and four equivalent Tl(1) atoms to form distorted OBa2Tl4 octahedra that share corners with four equivalent O(3)Ba2Tl4 octahedra, edges with four equivalent O(3)Ba2Tl4 octahedra, and edges with eight equivalent O(1)Ba4TlFe octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YTlFe2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.965
_cell_length_b   3.965
_cell_length_c   12.960
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.789
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.000  0.000  0.201  1.0
  Ba  Ba1  1  0.000  0.000  0.799  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Tl  Tl3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.372  1.0
  Fe  Fe5  1  0.500  0.500  0.628  1.0
  O  O6  1  0.500  0.500  0.167  1.0
  O  O7  1  0.500  0.000  0.389  1.0
  O  O8  1  0.000  0.500  0.389  1.0
  O  O9  1  0.000  0.500  0.611  1.0
  O  O10  1  0.000  0.000  0.000  1.0
  O  O11  1  0.500  0.000  0.611  1.0
  O  O12  1  0.500  0.500  0.833  1.0
[/CIF]
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The structure described by Ba2YFe2TlO7 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Fe(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted corner-sharing FeO5 square pyramids. Tl(1) is bonded in a distorted linear geometry to two equivalent O(1) and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Fe(1), and one Tl(1) atom to form distorted OBa4TlFe octahedra that share corners with five equivalent O(1)Ba4TlFe octahedra, edges with four equivalent O(3)Ba2Tl4 octahedra, and edges with four equivalent O(1)Ba4TlFe octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1) and four equivalent Tl(1) atoms to form distorted OBa2Tl4 octahedra that share corners with four equivalent O(3)Ba2Tl4 octahedra, edges with four equivalent O(3)Ba2Tl4 octahedra, and edges with eight equivalent O(1)Ba4TlFe octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YTlFe2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.965
_cell_length_b   3.965
_cell_length_c   12.960
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.789
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.000  0.000  0.201  1.0
  Ba  Ba1  1  0.000  0.000  0.799  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Tl  Tl3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.372  1.0
  Fe  Fe5  1  0.500  0.500  0.628  1.0
  O  O6  1  0.500  0.500  0.167  1.0
  O  O7  1  0.500  0.000  0.389  1.0
  O  O8  1  0.000  0.500  0.389  1.0
  O  O9  1  0.000  0.500  0.611  1.0
  O  O10  1  0.000  0.000  0.000  1.0
  O  O11  1  0.500  0.000  0.611  1.0
  O  O12  1  0.500  0.500  0.833  1.0
[/CIF]
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