The structure described by Ba2YTi2TlO7 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Ti(1) is bonded to one O(1) and four equivalent O(2) atoms to form corner-sharing TiO5 square pyramids. Tl(1) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. 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) and one Ti(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Y(1) and two equivalent Ti(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 file [CIF]
data_Ba2YTi2TlO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.954
_cell_length_b   3.954
_cell_length_c   13.215
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   206.627
_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  0.194  1.0
  Ba  Ba1  1  0.000  0.000  0.806  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.367  1.0
  Ti  Ti4  1  0.500  0.500  0.633  1.0
  Tl  Tl5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.500  0.500  0.223  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  0.777  1.0
[/CIF]
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The structure described by Ba2YTi2TlO7 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Ti(1) is bonded to one O(1) and four equivalent O(2) atoms to form corner-sharing TiO5 square pyramids. Tl(1) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. 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) and one Ti(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Y(1) and two equivalent Ti(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 file [CIF]
data_Ba2YTi2TlO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.954
_cell_length_b   3.954
_cell_length_c   13.215
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   206.627
_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  0.194  1.0
  Ba  Ba1  1  0.000  0.000  0.806  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.367  1.0
  Ti  Ti4  1  0.500  0.500  0.633  1.0
  Tl  Tl5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.500  0.500  0.223  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  0.777  1.0
[/CIF]
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