The compound described by Ba4Cu2Tl4O11 crystallizes in the monoclinic Cm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(9), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(1), two equivalent O(5), and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one O(1), one O(8), and two equivalent O(7) atoms. In the second Tl site, Tl(2) is bonded in a T-shaped geometry to one O(2), one O(7), and one O(9) atom. In the third Tl site, Tl(3) is bonded in a distorted linear geometry to one O(3), one O(8), and two equivalent O(9) atoms. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one O(4), one O(7), one O(9), and two equivalent O(8) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(4), one Cu(1), and one Tl(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(2), two equivalent Ba(3), and one Tl(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(2), two equivalent Ba(3), and one Tl(3) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(4), and one Tl(4) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Cu(1), and one Cu(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the sixth O site, O(6) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Cu(1), and one Cu(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ba(1), one Tl(2), one Tl(4), and two equivalent Tl(1) atoms. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(4), one Tl(1), one Tl(3), and two equivalent Tl(4) atoms. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ba(3), one Tl(2), one Tl(4), and two equivalent Tl(3) atoms. is represented by the CIF file [CIF]
data_Ba4Tl4Cu2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.564
_cell_length_b   5.628
_cell_length_c   12.187
_cell_angle_alpha   90.409
_cell_angle_beta   76.805
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   371.569
_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  0.916  0.500  0.168  1.0
  Ba  Ba1  1  0.078  0.498  0.845  1.0
  Ba  Ba2  1  0.581  0.999  0.838  1.0
  Ba  Ba3  1  0.417  0.000  0.166  1.0
  Tl  Tl4  1  0.293  0.505  0.414  1.0
  Tl  Tl5  1  0.705  0.512  0.591  1.0
  Tl  Tl6  1  0.205  0.982  0.590  1.0
  Tl  Tl7  1  0.799  0.016  0.403  1.0
  Cu  Cu8  1  0.498  0.500  0.004  1.0
  Cu  Cu9  1  1.000  1.000  0.001  1.0
  O  O10  1  0.384  0.505  0.232  1.0
  O  O11  1  0.619  0.497  0.761  1.0
  O  O12  1  0.119  0.997  0.762  1.0
  O  O13  1  0.884  0.995  0.232  1.0
  O  O14  1  0.250  0.250  0.999  1.0
  O  O15  1  0.251  0.750  0.998  1.0
  O  O16  1  0.751  0.750  0.998  1.0
  O  O17  1  0.751  0.250  0.999  1.0
  O  O18  1  0.790  0.437  0.420  1.0
  O  O19  1  0.290  0.053  0.420  1.0
  O  O20  1  0.712  0.942  0.576  1.0
[/CIF]
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The compound described by Ba4Cu2Tl4O11 crystallizes in the monoclinic Cm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(9), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(1), two equivalent O(5), and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one O(1), one O(8), and two equivalent O(7) atoms. In the second Tl site, Tl(2) is bonded in a T-shaped geometry to one O(2), one O(7), and one O(9) atom. In the third Tl site, Tl(3) is bonded in a distorted linear geometry to one O(3), one O(8), and two equivalent O(9) atoms. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one O(4), one O(7), one O(9), and two equivalent O(8) atoms. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(4), one Cu(1), and one Tl(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(2), two equivalent Ba(3), and one Tl(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(2), two equivalent Ba(3), and one Tl(3) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(4), and one Tl(4) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Cu(1), and one Cu(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the sixth O site, O(6) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Cu(1), and one Cu(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ba(1), one Tl(2), one Tl(4), and two equivalent Tl(1) atoms. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(4), one Tl(1), one Tl(3), and two equivalent Tl(4) atoms. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ba(3), one Tl(2), one Tl(4), and two equivalent Tl(3) atoms. is represented by the CIF file [CIF]
data_Ba4Tl4Cu2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.564
_cell_length_b   5.628
_cell_length_c   12.187
_cell_angle_alpha   90.409
_cell_angle_beta   76.805
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   371.569
_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  0.916  0.500  0.168  1.0
  Ba  Ba1  1  0.078  0.498  0.845  1.0
  Ba  Ba2  1  0.581  0.999  0.838  1.0
  Ba  Ba3  1  0.417  0.000  0.166  1.0
  Tl  Tl4  1  0.293  0.505  0.414  1.0
  Tl  Tl5  1  0.705  0.512  0.591  1.0
  Tl  Tl6  1  0.205  0.982  0.590  1.0
  Tl  Tl7  1  0.799  0.016  0.403  1.0
  Cu  Cu8  1  0.498  0.500  0.004  1.0
  Cu  Cu9  1  1.000  1.000  0.001  1.0
  O  O10  1  0.384  0.505  0.232  1.0
  O  O11  1  0.619  0.497  0.761  1.0
  O  O12  1  0.119  0.997  0.762  1.0
  O  O13  1  0.884  0.995  0.232  1.0
  O  O14  1  0.250  0.250  0.999  1.0
  O  O15  1  0.251  0.750  0.998  1.0
  O  O16  1  0.751  0.750  0.998  1.0
  O  O17  1  0.751  0.250  0.999  1.0
  O  O18  1  0.790  0.437  0.420  1.0
  O  O19  1  0.290  0.053  0.420  1.0
  O  O20  1  0.712  0.942  0.576  1.0
[/CIF]
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