The compound described by Ba2MgCuTl2O6 crystallizes in the monoclinic C2 space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Mg(1) is bonded to four equivalent O(3) atoms to form distorted corner-sharing MgO4 trigonal pyramids. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. Tl(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Tl(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Mg(1) and two equivalent Tl(1) atoms to form distorted corner-sharing OMg2Tl2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MgTl2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.843
_cell_length_b   3.843
_cell_length_c   14.987
_cell_angle_alpha   90.110
_cell_angle_beta   74.987
_cell_angle_gamma   89.846
_symmetry_Int_Tables_number   1
_cell_volume   213.768
_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  0.299  0.437  0.138  1.0
  Ba  Ba1  1  0.575  0.437  0.862  1.0
  Mg  Mg2  1  0.926  0.426  0.500  1.0
  Tl  Tl3  1  0.681  0.924  0.349  1.0
  Tl  Tl4  1  0.273  0.030  0.651  1.0
  Cu  Cu5  1  0.937  0.937  0.000  1.0
  O  O6  1  0.718  0.936  0.199  1.0
  O  O7  1  0.136  0.918  0.801  1.0
  O  O8  1  0.937  0.437  1.000  1.0
  O  O9  1  0.437  0.937  0.000  1.0
  O  O10  1  0.867  0.922  0.557  1.0
  O  O11  1  0.479  0.424  0.443  1.0
[/CIF]
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The compound described by Ba2MgCuTl2O6 crystallizes in the monoclinic C2 space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Mg(1) is bonded to four equivalent O(3) atoms to form distorted corner-sharing MgO4 trigonal pyramids. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. Tl(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Tl(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Mg(1) and two equivalent Tl(1) atoms to form distorted corner-sharing OMg2Tl2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MgTl2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.843
_cell_length_b   3.843
_cell_length_c   14.987
_cell_angle_alpha   90.110
_cell_angle_beta   74.987
_cell_angle_gamma   89.846
_symmetry_Int_Tables_number   1
_cell_volume   213.768
_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  0.299  0.437  0.138  1.0
  Ba  Ba1  1  0.575  0.437  0.862  1.0
  Mg  Mg2  1  0.926  0.426  0.500  1.0
  Tl  Tl3  1  0.681  0.924  0.349  1.0
  Tl  Tl4  1  0.273  0.030  0.651  1.0
  Cu  Cu5  1  0.937  0.937  0.000  1.0
  O  O6  1  0.718  0.936  0.199  1.0
  O  O7  1  0.136  0.918  0.801  1.0
  O  O8  1  0.937  0.437  1.000  1.0
  O  O9  1  0.437  0.937  0.000  1.0
  O  O10  1  0.867  0.922  0.557  1.0
  O  O11  1  0.479  0.424  0.443  1.0
[/CIF]
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