The compound described by CuBO4Cl crystallizes in the tetragonal P4/n space group. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) and two equivalent Cl(1) atoms. B(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one B(1) atom. Cl(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuBClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.578
_cell_length_b   5.578
_cell_length_c   5.630
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.139
_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
  Cu  Cu0  1  0.000  0.500  0.662  1.0
  Cu  Cu1  1  0.500  0.000  0.338  1.0
  B  B2  1  0.500  0.500  0.500  1.0
  B  B3  1  0.000  0.000  0.500  1.0
  Cl  Cl4  1  0.000  0.500  0.187  1.0
  Cl  Cl5  1  0.500  0.000  0.813  1.0
  O  O6  1  0.089  0.182  0.667  1.0
  O  O7  1  0.911  0.818  0.667  1.0
  O  O8  1  0.589  0.682  0.333  1.0
  O  O9  1  0.411  0.318  0.333  1.0
  O  O10  1  0.182  0.911  0.333  1.0
  O  O11  1  0.818  0.089  0.333  1.0
  O  O12  1  0.682  0.411  0.667  1.0
  O  O13  1  0.318  0.589  0.667  1.0
[/CIF]
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The compound described by CuBO4Cl crystallizes in the tetragonal P4/n space group. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) and two equivalent Cl(1) atoms. B(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one B(1) atom. Cl(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuBClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.578
_cell_length_b   5.578
_cell_length_c   5.630
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.139
_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
  Cu  Cu0  1  0.000  0.500  0.662  1.0
  Cu  Cu1  1  0.500  0.000  0.338  1.0
  B  B2  1  0.500  0.500  0.500  1.0
  B  B3  1  0.000  0.000  0.500  1.0
  Cl  Cl4  1  0.000  0.500  0.187  1.0
  Cl  Cl5  1  0.500  0.000  0.813  1.0
  O  O6  1  0.089  0.182  0.667  1.0
  O  O7  1  0.911  0.818  0.667  1.0
  O  O8  1  0.589  0.682  0.333  1.0
  O  O9  1  0.411  0.318  0.333  1.0
  O  O10  1  0.182  0.911  0.333  1.0
  O  O11  1  0.818  0.089  0.333  1.0
  O  O12  1  0.682  0.411  0.667  1.0
  O  O13  1  0.318  0.589  0.667  1.0
[/CIF]
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