The compound described by MgCu4(OCl)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted octahedral geometry to one O(2), one O(3), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), one Cl(1), one Cl(2), and one Cl(4) atom. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one Cl(1), and one Cl(3) atom. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), one Cl(2), and one Cl(3) atom. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one Cl(1), and one Cl(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(4) atom. 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 edge and corner-sharing OMgCu3 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Cu(2), one Cu(3), and one Cu(4) atom to form a mixture of distorted edge and corner-sharing OMgCu3 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(3), and one Cu(4) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(1), one Cu(2), and one Cu(4) atom. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(1), and one Cu(3) atom. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the fourth Cl site, Cl(4) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_MgCu4(ClO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.298
_cell_length_b   6.568
_cell_length_c   6.546
_cell_angle_alpha   89.041
_cell_angle_beta   90.192
_cell_angle_gamma   114.641
_symmetry_Int_Tables_number   1
_cell_volume   207.031
_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  0.969  0.366  0.246  1.0
  Cu  Cu1  1  0.252  0.054  0.601  1.0
  Cu  Cu2  1  0.245  0.007  0.101  1.0
  Cu  Cu3  1  0.738  0.924  0.389  1.0
  Cu  Cu4  1  0.753  0.027  0.878  1.0
  Cl  Cl5  1  0.182  0.328  0.926  1.0
  Cl  Cl6  1  0.314  0.672  0.458  1.0
  Cl  Cl7  1  0.846  0.663  0.089  1.0
  Cl  Cl8  1  0.678  0.329  0.557  1.0
  O  O9  1  0.369  0.962  0.841  1.0
  O  O10  1  0.119  0.114  0.342  1.0
  O  O11  1  0.646  0.063  0.154  1.0
  O  O12  1  0.863  0.901  0.657  1.0
[/CIF]
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The compound described by MgCu4(OCl)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted octahedral geometry to one O(2), one O(3), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), one Cl(1), one Cl(2), and one Cl(4) atom. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one Cl(1), and one Cl(3) atom. In the third Cu site, Cu(3) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), one Cl(2), and one Cl(3) atom. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one Cl(1), and one Cl(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(4) atom. 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 edge and corner-sharing OMgCu3 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Cu(2), one Cu(3), and one Cu(4) atom to form a mixture of distorted edge and corner-sharing OMgCu3 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(3), and one Cu(4) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(1), one Cu(2), and one Cu(4) atom. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(1), and one Cu(3) atom. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(2), one Cu(3), and one Cu(4) atom. In the fourth Cl site, Cl(4) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_MgCu4(ClO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.298
_cell_length_b   6.568
_cell_length_c   6.546
_cell_angle_alpha   89.041
_cell_angle_beta   90.192
_cell_angle_gamma   114.641
_symmetry_Int_Tables_number   1
_cell_volume   207.031
_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  0.969  0.366  0.246  1.0
  Cu  Cu1  1  0.252  0.054  0.601  1.0
  Cu  Cu2  1  0.245  0.007  0.101  1.0
  Cu  Cu3  1  0.738  0.924  0.389  1.0
  Cu  Cu4  1  0.753  0.027  0.878  1.0
  Cl  Cl5  1  0.182  0.328  0.926  1.0
  Cl  Cl6  1  0.314  0.672  0.458  1.0
  Cl  Cl7  1  0.846  0.663  0.089  1.0
  Cl  Cl8  1  0.678  0.329  0.557  1.0
  O  O9  1  0.369  0.962  0.841  1.0
  O  O10  1  0.119  0.114  0.342  1.0
  O  O11  1  0.646  0.063  0.154  1.0
  O  O12  1  0.863  0.901  0.657  1.0
[/CIF]
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