The structure described by Ba2YMn2TlO7 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 five equivalent Ba(1)O5 square pyramids, corners with four equivalent Mn(1)O5 trigonal bipyramids, 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. Mn(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Tl(1)O6 octahedra, corners with four equivalent Ba(1)O5 square pyramids, and corners with four equivalent Mn(1)O5 trigonal bipyramids. 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 Mn(1)O5 trigonal bipyramids, 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 to four equivalent Ba(1), one Mn(1), and one Tl(1) atom to form distorted OBa4MnTl octahedra that share corners with five equivalent O(1)Ba4MnTl octahedra, edges with four equivalent O(3)Ba2Tl4 octahedra, and edges with four equivalent O(1)Ba4MnTl octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Y(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1) and four equivalent Tl(1) atoms to form 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)Ba4MnTl octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ba2YMn2TlO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.919
_cell_length_b   3.919
_cell_length_c   13.398
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.802
_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  0.198  1.0
  Ba  Ba1  1  0.500  0.500  0.802  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.359  1.0
  Mn  Mn4  1  0.000  0.000  0.641  1.0
  Tl  Tl5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.000  0.000  0.207  1.0
  O  O7  1  0.000  0.500  0.395  1.0
  O  O8  1  0.500  0.000  0.395  1.0
  O  O9  1  0.500  0.000  0.606  1.0
  O  O10  1  0.500  0.500  0.000  1.0
  O  O11  1  0.000  0.500  0.606  1.0
  O  O12  1  0.000  0.000  0.793  1.0
[/CIF]
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The structure described by Ba2YMn2TlO7 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 five equivalent Ba(1)O5 square pyramids, corners with four equivalent Mn(1)O5 trigonal bipyramids, 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. Mn(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Tl(1)O6 octahedra, corners with four equivalent Ba(1)O5 square pyramids, and corners with four equivalent Mn(1)O5 trigonal bipyramids. 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 Mn(1)O5 trigonal bipyramids, 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 to four equivalent Ba(1), one Mn(1), and one Tl(1) atom to form distorted OBa4MnTl octahedra that share corners with five equivalent O(1)Ba4MnTl octahedra, edges with four equivalent O(3)Ba2Tl4 octahedra, and edges with four equivalent O(1)Ba4MnTl octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Y(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1) and four equivalent Tl(1) atoms to form 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)Ba4MnTl octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Ba2YMn2TlO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.919
_cell_length_b   3.919
_cell_length_c   13.398
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.802
_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  0.198  1.0
  Ba  Ba1  1  0.500  0.500  0.802  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.359  1.0
  Mn  Mn4  1  0.000  0.000  0.641  1.0
  Tl  Tl5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.000  0.000  0.207  1.0
  O  O7  1  0.000  0.500  0.395  1.0
  O  O8  1  0.500  0.000  0.395  1.0
  O  O9  1  0.500  0.000  0.606  1.0
  O  O10  1  0.500  0.500  0.000  1.0
  O  O11  1  0.000  0.500  0.606  1.0
  O  O12  1  0.000  0.000  0.793  1.0
[/CIF]
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