The compound described by Ba2YTlSn2O7 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. Tl(1) is bonded in a linear geometry to two equivalent O(1) atoms. Sn(1) is bonded to one O(1) and four equivalent O(2) atoms to form corner-sharing SnO5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Tl(1), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing OBa4TlSn octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Y(1) and two equivalent Sn(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_Ba2YTlSn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.239
_cell_length_b   4.239
_cell_length_c   13.012
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   233.766
_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  0.500  0.500  0.188  1.0
  Ba  Ba1  1  0.500  0.500  0.812  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Tl  Tl3  1  0.000  0.000  0.000  1.0
  Sn  Sn4  1  0.000  0.000  0.369  1.0
  Sn  Sn5  1  0.000  0.000  0.631  1.0
  O  O6  1  0.000  0.000  0.212  1.0
  O  O7  1  0.000  0.500  0.391  1.0
  O  O8  1  0.500  0.000  0.391  1.0
  O  O9  1  0.500  0.000  0.609  1.0
  O  O10  1  0.500  0.500  0.000  1.0
  O  O11  1  0.000  0.500  0.609  1.0
  O  O12  1  0.000  0.000  0.788  1.0
[/CIF]
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The compound described by Ba2YTlSn2O7 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. Tl(1) is bonded in a linear geometry to two equivalent O(1) atoms. Sn(1) is bonded to one O(1) and four equivalent O(2) atoms to form corner-sharing SnO5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Tl(1), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing OBa4TlSn octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Y(1) and two equivalent Sn(1) atoms. In the third O site, O(3) is bonded in a linear geometry to two equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_Ba2YTlSn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.239
_cell_length_b   4.239
_cell_length_c   13.012
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   233.766
_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  0.500  0.500  0.188  1.0
  Ba  Ba1  1  0.500  0.500  0.812  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Tl  Tl3  1  0.000  0.000  0.000  1.0
  Sn  Sn4  1  0.000  0.000  0.369  1.0
  Sn  Sn5  1  0.000  0.000  0.631  1.0
  O  O6  1  0.000  0.000  0.212  1.0
  O  O7  1  0.000  0.500  0.391  1.0
  O  O8  1  0.500  0.000  0.391  1.0
  O  O9  1  0.500  0.000  0.609  1.0
  O  O10  1  0.500  0.500  0.000  1.0
  O  O11  1  0.000  0.500  0.609  1.0
  O  O12  1  0.000  0.000  0.788  1.0
[/CIF]
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