The compound described by Ba9Cu6O15Cl2Cu crystallizes in the hexagonal P6/mmm space group. The structure consists of one 7440-50-8 atom inside a Ba9Cu6O15Cl2 framework. In the Ba9Cu6O15Cl2 framework, there are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded to two equivalent O(2), four equivalent O(1), and two equivalent Cl(1) atoms to form corner-sharing BaCl2O6 hexagonal bipyramids. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent Cu(1) atoms to form distorted OBa3Cu2 square pyramids that share corners with three equivalent O(2)Ba6 octahedra, corners with six equivalent O(1)Ba3Cu2 square pyramids, edges with three equivalent O(1)Ba3Cu2 square pyramids,  a faceface with one O(2)Ba6 octahedra, and  a faceface with one O(1)Ba3Cu2 square pyramid. The corner-sharing octahedral tilt angles range from 47-64°. In the second O site, O(2) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form OBa6 octahedra that share corners with six equivalent O(2)Ba6 octahedra, corners with twelve equivalent O(1)Ba3Cu2 square pyramids, and faces with four equivalent O(1)Ba3Cu2 square pyramids. The corner-sharing octahedral tilt angles range from 0-37°. Cl(1) is bonded in a trigonal planar geometry to three equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_Ba9Cu7Cl2O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.976
_cell_length_b   10.976
_cell_length_c   6.117
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   638.135
_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  0.202  0.405  0.500  1.0
  Ba  Ba1  1  0.500  0.500  0.000  1.0
  Ba  Ba2  1  0.595  0.798  0.500  1.0
  Ba  Ba3  1  0.798  0.595  0.500  1.0
  Ba  Ba4  1  0.405  0.202  0.500  1.0
  Ba  Ba5  1  0.798  0.202  0.500  1.0
  Ba  Ba6  1  0.202  0.798  0.500  1.0
  Ba  Ba7  1  0.000  0.500  0.000  1.0
  Ba  Ba8  1  0.500  0.000  0.000  1.0
  Cu  Cu9  1  0.266  0.133  0.000  1.0
  Cu  Cu10  1  0.867  0.133  0.000  1.0
  Cu  Cu11  1  0.133  0.867  0.000  1.0
  Cu  Cu12  1  0.133  0.266  0.000  1.0
  Cu  Cu13  1  0.734  0.867  0.000  1.0
  Cu  Cu14  1  0.000  0.000  0.500  1.0
  Cu  Cu15  1  0.867  0.734  0.000  1.0
  Cl  Cl16  1  0.667  0.333  0.000  1.0
  Cl  Cl17  1  0.333  0.667  0.000  1.0
  O  O18  1  0.265  0.265  0.209  1.0
  O  O19  1  0.500  0.000  0.500  1.0
  O  O20  1  0.735  0.735  0.791  1.0
  O  O21  1  0.265  0.000  0.791  1.0
  O  O22  1  0.000  0.265  0.791  1.0
  O  O23  1  0.265  0.000  0.209  1.0
  O  O24  1  0.735  0.735  0.209  1.0
  O  O25  1  0.000  0.265  0.209  1.0
  O  O26  1  0.000  0.735  0.791  1.0
  O  O27  1  0.000  0.500  0.500  1.0
  O  O28  1  0.735  0.000  0.791  1.0
  O  O29  1  0.265  0.265  0.791  1.0
  O  O30  1  0.000  0.735  0.209  1.0
  O  O31  1  0.735  0.000  0.209  1.0
  O  O32  1  0.500  0.500  0.500  1.0
[/CIF]
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The compound described by Ba9Cu6O15Cl2Cu crystallizes in the hexagonal P6/mmm space group. The structure consists of one 7440-50-8 atom inside a Ba9Cu6O15Cl2 framework. In the Ba9Cu6O15Cl2 framework, there are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded to two equivalent O(2), four equivalent O(1), and two equivalent Cl(1) atoms to form corner-sharing BaCl2O6 hexagonal bipyramids. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), two equivalent Ba(1), and two equivalent Cu(1) atoms to form distorted OBa3Cu2 square pyramids that share corners with three equivalent O(2)Ba6 octahedra, corners with six equivalent O(1)Ba3Cu2 square pyramids, edges with three equivalent O(1)Ba3Cu2 square pyramids,  a faceface with one O(2)Ba6 octahedra, and  a faceface with one O(1)Ba3Cu2 square pyramid. The corner-sharing octahedral tilt angles range from 47-64°. In the second O site, O(2) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form OBa6 octahedra that share corners with six equivalent O(2)Ba6 octahedra, corners with twelve equivalent O(1)Ba3Cu2 square pyramids, and faces with four equivalent O(1)Ba3Cu2 square pyramids. The corner-sharing octahedral tilt angles range from 0-37°. Cl(1) is bonded in a trigonal planar geometry to three equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_Ba9Cu7Cl2O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.976
_cell_length_b   10.976
_cell_length_c   6.117
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   638.135
_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  0.202  0.405  0.500  1.0
  Ba  Ba1  1  0.500  0.500  0.000  1.0
  Ba  Ba2  1  0.595  0.798  0.500  1.0
  Ba  Ba3  1  0.798  0.595  0.500  1.0
  Ba  Ba4  1  0.405  0.202  0.500  1.0
  Ba  Ba5  1  0.798  0.202  0.500  1.0
  Ba  Ba6  1  0.202  0.798  0.500  1.0
  Ba  Ba7  1  0.000  0.500  0.000  1.0
  Ba  Ba8  1  0.500  0.000  0.000  1.0
  Cu  Cu9  1  0.266  0.133  0.000  1.0
  Cu  Cu10  1  0.867  0.133  0.000  1.0
  Cu  Cu11  1  0.133  0.867  0.000  1.0
  Cu  Cu12  1  0.133  0.266  0.000  1.0
  Cu  Cu13  1  0.734  0.867  0.000  1.0
  Cu  Cu14  1  0.000  0.000  0.500  1.0
  Cu  Cu15  1  0.867  0.734  0.000  1.0
  Cl  Cl16  1  0.667  0.333  0.000  1.0
  Cl  Cl17  1  0.333  0.667  0.000  1.0
  O  O18  1  0.265  0.265  0.209  1.0
  O  O19  1  0.500  0.000  0.500  1.0
  O  O20  1  0.735  0.735  0.791  1.0
  O  O21  1  0.265  0.000  0.791  1.0
  O  O22  1  0.000  0.265  0.791  1.0
  O  O23  1  0.265  0.000  0.209  1.0
  O  O24  1  0.735  0.735  0.209  1.0
  O  O25  1  0.000  0.265  0.209  1.0
  O  O26  1  0.000  0.735  0.791  1.0
  O  O27  1  0.000  0.500  0.500  1.0
  O  O28  1  0.735  0.000  0.791  1.0
  O  O29  1  0.265  0.265  0.791  1.0
  O  O30  1  0.000  0.735  0.209  1.0
  O  O31  1  0.735  0.000  0.209  1.0
  O  O32  1  0.500  0.500  0.500  1.0
[/CIF]
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