The crystal structure described by MgCu2(TeO4)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form distorted MgO6 octahedra that share edges with two equivalent Cu(1)O6 octahedra and edges with four equivalent Te(1)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra and edges with four equivalent Te(1)O6 octahedra. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Te(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TeO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. 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 Te(1) atom to form a mixture of edge and corner-sharing OMgCu2Te tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1) and two equivalent Te(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Te(1) atoms. is represented by the CIF file [CIF]
data_MgCu2(TeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.227
_cell_length_b   6.480
_cell_length_c   6.749
_cell_angle_alpha   49.980
_cell_angle_beta   62.486
_cell_angle_gamma   61.300
_symmetry_Int_Tables_number   1
_cell_volume   178.105
_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  0.000  0.000  0.500  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Te  Te3  1  0.000  0.500  0.500  1.0
  Te  Te4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.213  0.297  0.312  1.0
  O  O6  1  0.252  0.266  0.730  1.0
  O  O7  1  0.220  0.769  0.292  1.0
  O  O8  1  0.677  0.298  0.312  1.0
  O  O9  1  0.323  0.702  0.688  1.0
  O  O10  1  0.748  0.734  0.270  1.0
  O  O11  1  0.780  0.231  0.708  1.0
  O  O12  1  0.787  0.703  0.688  1.0
[/CIF]
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The crystal structure described by MgCu2(TeO4)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form distorted MgO6 octahedra that share edges with two equivalent Cu(1)O6 octahedra and edges with four equivalent Te(1)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra and edges with four equivalent Te(1)O6 octahedra. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Te(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TeO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. 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 Te(1) atom to form a mixture of edge and corner-sharing OMgCu2Te tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1) and two equivalent Te(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Te(1) atoms. is represented by the CIF file [CIF]
data_MgCu2(TeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.227
_cell_length_b   6.480
_cell_length_c   6.749
_cell_angle_alpha   49.980
_cell_angle_beta   62.486
_cell_angle_gamma   61.300
_symmetry_Int_Tables_number   1
_cell_volume   178.105
_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  0.000  0.000  0.500  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Te  Te3  1  0.000  0.500  0.500  1.0
  Te  Te4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.213  0.297  0.312  1.0
  O  O6  1  0.252  0.266  0.730  1.0
  O  O7  1  0.220  0.769  0.292  1.0
  O  O8  1  0.677  0.298  0.312  1.0
  O  O9  1  0.323  0.702  0.688  1.0
  O  O10  1  0.748  0.734  0.270  1.0
  O  O11  1  0.780  0.231  0.708  1.0
  O  O12  1  0.787  0.703  0.688  1.0
[/CIF]
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