The crystal structure described by Ba2YCr2TlO7 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted BaO5 square pyramids that share corners with four equivalent Cr(1)O5 square pyramids, corners with five equivalent Ba(1)O5 square pyramids, edges with four equivalent Tl(1)O6 octahedra, and edges with four equivalent Ba(1)O5 square pyramids. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Cr(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted CrO5 square pyramids that share  a cornercorner with one Tl(1)O6 octahedra, corners with four equivalent Ba(1)O5 square pyramids, and corners with four equivalent Cr(1)O5 square pyramids. The corner-sharing octahedra are not tilted. Tl(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TlO6 octahedra that share corners with four equivalent Tl(1)O6 octahedra, corners with two equivalent Cr(1)O5 square pyramids, edges with four equivalent Tl(1)O6 octahedra, and edges with eight equivalent Ba(1)O5 square pyramids. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1), one Cr(1), and one Tl(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Y(1) and two equivalent Cr(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1) and four equivalent Tl(1) atoms to form a mixture of corner and edge-sharing OBa2Tl4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ba2YTlCr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.950
_cell_length_b   3.950
_cell_length_c   13.168
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.428
_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  0.197  1.0
  Ba  Ba1  1  0.000  0.000  0.803  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Tl  Tl3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  0.500  0.500  0.361  1.0
  Cr  Cr5  1  0.500  0.500  0.639  1.0
  O  O6  1  0.500  0.500  0.215  1.0
  O  O7  1  0.500  0.000  0.393  1.0
  O  O8  1  0.000  0.500  0.393  1.0
  O  O9  1  0.000  0.500  0.607  1.0
  O  O10  1  0.000  0.000  0.000  1.0
  O  O11  1  0.500  0.000  0.607  1.0
  O  O12  1  0.500  0.500  0.785  1.0
[/CIF]
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The crystal structure described by Ba2YCr2TlO7 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted BaO5 square pyramids that share corners with four equivalent Cr(1)O5 square pyramids, corners with five equivalent Ba(1)O5 square pyramids, edges with four equivalent Tl(1)O6 octahedra, and edges with four equivalent Ba(1)O5 square pyramids. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Cr(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted CrO5 square pyramids that share  a cornercorner with one Tl(1)O6 octahedra, corners with four equivalent Ba(1)O5 square pyramids, and corners with four equivalent Cr(1)O5 square pyramids. The corner-sharing octahedra are not tilted. Tl(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TlO6 octahedra that share corners with four equivalent Tl(1)O6 octahedra, corners with two equivalent Cr(1)O5 square pyramids, edges with four equivalent Tl(1)O6 octahedra, and edges with eight equivalent Ba(1)O5 square pyramids. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1), one Cr(1), and one Tl(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Y(1) and two equivalent Cr(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1) and four equivalent Tl(1) atoms to form a mixture of corner and edge-sharing OBa2Tl4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ba2YTlCr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.950
_cell_length_b   3.950
_cell_length_c   13.168
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.428
_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  0.197  1.0
  Ba  Ba1  1  0.000  0.000  0.803  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Tl  Tl3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  0.500  0.500  0.361  1.0
  Cr  Cr5  1  0.500  0.500  0.639  1.0
  O  O6  1  0.500  0.500  0.215  1.0
  O  O7  1  0.500  0.000  0.393  1.0
  O  O8  1  0.000  0.500  0.393  1.0
  O  O9  1  0.000  0.500  0.607  1.0
  O  O10  1  0.000  0.000  0.000  1.0
  O  O11  1  0.500  0.000  0.607  1.0
  O  O12  1  0.500  0.500  0.785  1.0
[/CIF]
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