The structure described by Ba2V2CuO7Cl crystallizes in the tetragonal P4bm space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), three equivalent O(2), four equivalent O(3), and two equivalent Cl(1) atoms. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing VO4 tetrahedra. Cu(1) is bonded in a 5-coordinate geometry to four equivalent O(3) and one Cl(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to two equivalent Ba(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one V(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one V(1), and one Cu(1) atom. Cl(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ba2V2CuClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.101
_cell_length_b   9.101
_cell_length_c   5.512
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   456.504
_cell_formula_units_Z   2
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  0.177  0.677  0.385  1.0
  Ba  Ba1  1  0.823  0.323  0.385  1.0
  Ba  Ba2  1  0.677  0.823  0.385  1.0
  Ba  Ba3  1  0.323  0.177  0.385  1.0
  V  V4  1  0.630  0.130  0.928  1.0
  V  V5  1  0.370  0.870  0.928  1.0
  V  V6  1  0.130  0.370  0.928  1.0
  V  V7  1  0.870  0.630  0.928  1.0
  Cu  Cu8  1  0.000  0.000  0.992  1.0
  Cu  Cu9  1  0.500  0.500  0.992  1.0
  Cl  Cl10  1  0.000  0.000  0.534  1.0
  Cl  Cl11  1  0.500  0.500  0.534  1.0
  O  O12  1  0.000  0.500  0.070  1.0
  O  O13  1  0.500  0.000  0.070  1.0
  O  O14  1  0.625  0.125  0.612  1.0
  O  O15  1  0.375  0.875  0.612  1.0
  O  O16  1  0.125  0.375  0.612  1.0
  O  O17  1  0.875  0.625  0.612  1.0
  O  O18  1  0.089  0.201  0.048  1.0
  O  O19  1  0.911  0.799  0.048  1.0
  O  O20  1  0.201  0.911  0.048  1.0
  O  O21  1  0.411  0.701  0.048  1.0
  O  O22  1  0.799  0.089  0.048  1.0
  O  O23  1  0.589  0.299  0.048  1.0
  O  O24  1  0.299  0.411  0.048  1.0
  O  O25  1  0.701  0.589  0.048  1.0
[/CIF]
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The structure described by Ba2V2CuO7Cl crystallizes in the tetragonal P4bm space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), three equivalent O(2), four equivalent O(3), and two equivalent Cl(1) atoms. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing VO4 tetrahedra. Cu(1) is bonded in a 5-coordinate geometry to four equivalent O(3) and one Cl(1) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to two equivalent Ba(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one V(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one V(1), and one Cu(1) atom. Cl(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_Ba2V2CuClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.101
_cell_length_b   9.101
_cell_length_c   5.512
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   456.504
_cell_formula_units_Z   2
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  0.177  0.677  0.385  1.0
  Ba  Ba1  1  0.823  0.323  0.385  1.0
  Ba  Ba2  1  0.677  0.823  0.385  1.0
  Ba  Ba3  1  0.323  0.177  0.385  1.0
  V  V4  1  0.630  0.130  0.928  1.0
  V  V5  1  0.370  0.870  0.928  1.0
  V  V6  1  0.130  0.370  0.928  1.0
  V  V7  1  0.870  0.630  0.928  1.0
  Cu  Cu8  1  0.000  0.000  0.992  1.0
  Cu  Cu9  1  0.500  0.500  0.992  1.0
  Cl  Cl10  1  0.000  0.000  0.534  1.0
  Cl  Cl11  1  0.500  0.500  0.534  1.0
  O  O12  1  0.000  0.500  0.070  1.0
  O  O13  1  0.500  0.000  0.070  1.0
  O  O14  1  0.625  0.125  0.612  1.0
  O  O15  1  0.375  0.875  0.612  1.0
  O  O16  1  0.125  0.375  0.612  1.0
  O  O17  1  0.875  0.625  0.612  1.0
  O  O18  1  0.089  0.201  0.048  1.0
  O  O19  1  0.911  0.799  0.048  1.0
  O  O20  1  0.201  0.911  0.048  1.0
  O  O21  1  0.411  0.701  0.048  1.0
  O  O22  1  0.799  0.089  0.048  1.0
  O  O23  1  0.589  0.299  0.048  1.0
  O  O24  1  0.299  0.411  0.048  1.0
  O  O25  1  0.701  0.589  0.048  1.0
[/CIF]
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