The material described by MgCu2(O2F)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Cu(1) is bonded to one O(1), two equivalent O(2), and three equivalent F(1) atoms to form a mixture of corner and edge-sharing CuO3F3 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Cu(1), and one O(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Cu(1), and one O(2) atom. F(1) is bonded in a distorted trigonal planar geometry to three equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_MgCu2(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.341
_cell_length_b   5.173
_cell_length_c   6.614
_cell_angle_alpha   113.135
_cell_angle_beta   104.629
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   101.062
_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  0.500  0.149  0.000  1.0
  Cu  Cu1  1  0.848  0.483  0.695  1.0
  Cu  Cu2  1  0.153  0.789  0.305  1.0
  O  O3  1  0.066  0.379  0.132  1.0
  O  O4  1  0.934  0.248  0.868  1.0
  O  O5  1  0.437  0.713  0.873  1.0
  O  O6  1  0.563  0.840  0.127  1.0
  F  F7  1  0.750  0.693  0.499  1.0
  F  F8  1  0.251  0.194  0.501  1.0
[/CIF]
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The material described by MgCu2(O2F)2 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Cu(1) is bonded to one O(1), two equivalent O(2), and three equivalent F(1) atoms to form a mixture of corner and edge-sharing CuO3F3 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Cu(1), and one O(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Cu(1), and one O(2) atom. F(1) is bonded in a distorted trigonal planar geometry to three equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_MgCu2(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.341
_cell_length_b   5.173
_cell_length_c   6.614
_cell_angle_alpha   113.135
_cell_angle_beta   104.629
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   101.062
_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  0.500  0.149  0.000  1.0
  Cu  Cu1  1  0.848  0.483  0.695  1.0
  Cu  Cu2  1  0.153  0.789  0.305  1.0
  O  O3  1  0.066  0.379  0.132  1.0
  O  O4  1  0.934  0.248  0.868  1.0
  O  O5  1  0.437  0.713  0.873  1.0
  O  O6  1  0.563  0.840  0.127  1.0
  F  F7  1  0.750  0.693  0.499  1.0
  F  F8  1  0.251  0.194  0.501  1.0
[/CIF]
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