The crystal structure described by MgCu4(O3Cl)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms to form MgCl2O4 octahedra that share corners with six equivalent Cu(3)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 30-37°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one O(1), one O(2), two equivalent O(3), and two equivalent Cl(1) atoms. In the third Cu site, Cu(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms to form CuCl2O4 octahedra that share corners with six equivalent Mg(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 30-37°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OMgCu3 tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OMgCu3 tetrahedra. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Cu(2) atoms. Cl(1) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(3), and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_MgCu4(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.341
_cell_length_b   6.342
_cell_length_c   5.698
_cell_angle_alpha   63.108
_cell_angle_beta   63.122
_cell_angle_gamma   58.262
_symmetry_Int_Tables_number   1
_cell_volume   166.723
_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
  Mg  Mg0  1  0.990  0.010  0.500  1.0
  Cu  Cu1  1  0.490  0.510  0.500  1.0
  Cu  Cu2  1  0.490  0.010  0.500  1.0
  Cu  Cu3  1  0.990  0.510  0.500  1.0
  Cu  Cu4  1  0.490  0.510  0.000  1.0
  Cl  Cl5  1  0.743  0.766  0.886  1.0
  Cl  Cl6  1  0.234  0.257  0.115  1.0
  O  O7  1  0.749  0.350  0.671  1.0
  O  O8  1  0.330  0.770  0.670  1.0
  O  O9  1  0.785  0.806  0.307  1.0
  O  O10  1  0.230  0.670  0.330  1.0
  O  O11  1  0.650  0.251  0.329  1.0
  O  O12  1  0.195  0.215  0.692  1.0
[/CIF]
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The crystal structure described by MgCu4(O3Cl)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms to form MgCl2O4 octahedra that share corners with six equivalent Cu(3)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 30-37°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one O(1), one O(2), two equivalent O(3), and two equivalent Cl(1) atoms. In the third Cu site, Cu(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms to form CuCl2O4 octahedra that share corners with six equivalent Mg(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 30-37°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OMgCu3 tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Cu(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OMgCu3 tetrahedra. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Cu(2) atoms. Cl(1) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(3), and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_MgCu4(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.341
_cell_length_b   6.342
_cell_length_c   5.698
_cell_angle_alpha   63.108
_cell_angle_beta   63.122
_cell_angle_gamma   58.262
_symmetry_Int_Tables_number   1
_cell_volume   166.723
_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
  Mg  Mg0  1  0.990  0.010  0.500  1.0
  Cu  Cu1  1  0.490  0.510  0.500  1.0
  Cu  Cu2  1  0.490  0.010  0.500  1.0
  Cu  Cu3  1  0.990  0.510  0.500  1.0
  Cu  Cu4  1  0.490  0.510  0.000  1.0
  Cl  Cl5  1  0.743  0.766  0.886  1.0
  Cl  Cl6  1  0.234  0.257  0.115  1.0
  O  O7  1  0.749  0.350  0.671  1.0
  O  O8  1  0.330  0.770  0.670  1.0
  O  O9  1  0.785  0.806  0.307  1.0
  O  O10  1  0.230  0.670  0.330  1.0
  O  O11  1  0.650  0.251  0.329  1.0
  O  O12  1  0.195  0.215  0.692  1.0
[/CIF]
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