The material structure described by MgCu2(TeO4)2 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted MgO6 octahedra that share edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Te(1)O6 octahedra, and edges with two equivalent Te(2)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Te(1)O6 octahedra, and edges with two equivalent Te(2)O6 octahedra. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. There are two inequivalent Te sites. In the first Te site, 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(2)O6 octahedra. In the second Te site, Te(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 four 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 distorted corner and edge-sharing OMgCu2Te trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Te(1), and one Te(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Te(1), and one Te(2) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Cu(1), one Cu(2), and one Te(2) atom to form a mixture of distorted corner and edge-sharing OMgCu2Te trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCu2(TeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.274
_cell_length_b   6.542
_cell_length_c   6.672
_cell_angle_alpha   49.531
_cell_angle_beta   64.634
_cell_angle_gamma   60.587
_symmetry_Int_Tables_number   1
_cell_volume   178.966
_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  0.221  0.320  0.295  1.0
  O  O6  1  0.244  0.256  0.736  1.0
  O  O7  1  0.171  0.785  0.305  1.0
  O  O8  1  0.676  0.277  0.309  1.0
  O  O9  1  0.324  0.723  0.691  1.0
  O  O10  1  0.756  0.744  0.264  1.0
  O  O11  1  0.829  0.215  0.695  1.0
  O  O12  1  0.779  0.680  0.705  1.0
[/CIF]
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The material structure described by MgCu2(TeO4)2 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted MgO6 octahedra that share edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Te(1)O6 octahedra, and edges with two equivalent Te(2)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Te(1)O6 octahedra, and edges with two equivalent Te(2)O6 octahedra. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. There are two inequivalent Te sites. In the first Te site, 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(2)O6 octahedra. In the second Te site, Te(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 four 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 distorted corner and edge-sharing OMgCu2Te trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Te(1), and one Te(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Te(1), and one Te(2) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Cu(1), one Cu(2), and one Te(2) atom to form a mixture of distorted corner and edge-sharing OMgCu2Te trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCu2(TeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.274
_cell_length_b   6.542
_cell_length_c   6.672
_cell_angle_alpha   49.531
_cell_angle_beta   64.634
_cell_angle_gamma   60.587
_symmetry_Int_Tables_number   1
_cell_volume   178.966
_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  0.221  0.320  0.295  1.0
  O  O6  1  0.244  0.256  0.736  1.0
  O  O7  1  0.171  0.785  0.305  1.0
  O  O8  1  0.676  0.277  0.309  1.0
  O  O9  1  0.324  0.723  0.691  1.0
  O  O10  1  0.756  0.744  0.264  1.0
  O  O11  1  0.829  0.215  0.695  1.0
  O  O12  1  0.779  0.680  0.705  1.0
[/CIF]
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