The compound described by Sr2YTi2TlO7 crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(2) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Ti(1) is bonded to one O(2) and four equivalent O(1) atoms to form TiO5 square pyramids that share  a cornercorner with one Tl(1)O6 octahedra and corners with four equivalent Ti(1)O5 square pyramids. The corner-sharing octahedra are not tilted. Tl(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TlO6 octahedra that share corners with four equivalent Tl(1)O6 octahedra, corners with two equivalent Ti(1)O5 square pyramids, and edges with four equivalent Tl(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Y(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Sr(1), one Ti(1), and one Tl(1) atom. In the third O site, O(3) is bonded to two equivalent Sr(1) and four equivalent Tl(1) atoms to form a mixture of edge and corner-sharing OSr2Tl4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Sr2YTi2TlO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.910
_cell_length_b   3.910
_cell_length_c   12.829
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.180
_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
  Sr  Sr0  1  0.000  0.000  0.814  1.0
  Sr  Sr1  1  0.000  0.000  0.186  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.638  1.0
  Ti  Ti4  1  0.500  0.500  0.362  1.0
  Tl  Tl5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.500  0.615  1.0
  O  O7  1  0.500  0.000  0.615  1.0
  O  O8  1  0.000  0.500  0.385  1.0
  O  O9  1  0.500  0.000  0.385  1.0
  O  O10  1  0.500  0.500  0.787  1.0
  O  O11  1  0.500  0.500  0.213  1.0
  O  O12  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Sr2YTi2TlO7 crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(2) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Ti(1) is bonded to one O(2) and four equivalent O(1) atoms to form TiO5 square pyramids that share  a cornercorner with one Tl(1)O6 octahedra and corners with four equivalent Ti(1)O5 square pyramids. The corner-sharing octahedra are not tilted. Tl(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TlO6 octahedra that share corners with four equivalent Tl(1)O6 octahedra, corners with two equivalent Ti(1)O5 square pyramids, and edges with four equivalent Tl(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Y(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Sr(1), one Ti(1), and one Tl(1) atom. In the third O site, O(3) is bonded to two equivalent Sr(1) and four equivalent Tl(1) atoms to form a mixture of edge and corner-sharing OSr2Tl4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Sr2YTi2TlO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.910
_cell_length_b   3.910
_cell_length_c   12.829
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.180
_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
  Sr  Sr0  1  0.000  0.000  0.814  1.0
  Sr  Sr1  1  0.000  0.000  0.186  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.638  1.0
  Ti  Ti4  1  0.500  0.500  0.362  1.0
  Tl  Tl5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.500  0.615  1.0
  O  O7  1  0.500  0.000  0.615  1.0
  O  O8  1  0.000  0.500  0.385  1.0
  O  O9  1  0.500  0.000  0.385  1.0
  O  O10  1  0.500  0.500  0.787  1.0
  O  O11  1  0.500  0.500  0.213  1.0
  O  O12  1  0.000  0.000  0.000  1.0
[/CIF]
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