The material structure described by MgCu2(TeO4)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(4), one O(6), and two equivalent O(5) atoms to form MgO4 tetrahedra that share corners with three equivalent Te(1)O6 octahedra and corners with three equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-69°. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form TeO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra and edges with two equivalent Te(2)O6 octahedra. In the second Te site, Te(2) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form distorted TeO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra and edges with two equivalent Te(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(1) and one Te(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Cu(1), one Te(1), and one Te(2) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(1) and one Te(2) atom. In the fourth O site, O(4) is bonded to one Mg(1), two equivalent Cu(1), and one Te(2) atom to form a mixture of distorted edge and corner-sharing OMgCu2Te tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(1), one Te(1), and one Te(2) atom. In the sixth O site, O(6) is bonded to one Mg(1), two equivalent Cu(1), and one Te(1) atom to form a mixture of edge and corner-sharing OMgCu2Te tetrahedra. is represented by the CIF file [CIF]
data_MgCu2(TeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.482
_cell_length_b   6.345
_cell_length_c   6.344
_cell_angle_alpha   54.394
_cell_angle_beta   61.736
_cell_angle_gamma   61.722
_symmetry_Int_Tables_number   1
_cell_volume   179.562
_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  0.951  0.842  0.841  1.0
  Cu  Cu1  1  0.502  0.005  0.504  1.0
  Cu  Cu2  1  0.502  0.505  0.004  1.0
  Te  Te3  1  0.010  0.505  0.504  1.0
  Te  Te4  1  0.482  0.507  0.505  1.0
  O  O5  1  0.252  0.300  0.300  1.0
  O  O6  1  0.227  0.307  0.750  1.0
  O  O7  1  0.227  0.751  0.305  1.0
  O  O8  1  0.655  0.294  0.293  1.0
  O  O9  1  0.315  0.740  0.739  1.0
  O  O10  1  0.831  0.730  0.239  1.0
  O  O11  1  0.830  0.240  0.729  1.0
  O  O12  1  0.778  0.714  0.713  1.0
[/CIF]
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The material structure described by MgCu2(TeO4)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(4), one O(6), and two equivalent O(5) atoms to form MgO4 tetrahedra that share corners with three equivalent Te(1)O6 octahedra and corners with three equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-69°. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form TeO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra and edges with two equivalent Te(2)O6 octahedra. In the second Te site, Te(2) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form distorted TeO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra and edges with two equivalent Te(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(1) and one Te(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Cu(1), one Te(1), and one Te(2) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(1) and one Te(2) atom. In the fourth O site, O(4) is bonded to one Mg(1), two equivalent Cu(1), and one Te(2) atom to form a mixture of distorted edge and corner-sharing OMgCu2Te tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(1), one Te(1), and one Te(2) atom. In the sixth O site, O(6) is bonded to one Mg(1), two equivalent Cu(1), and one Te(1) atom to form a mixture of edge and corner-sharing OMgCu2Te tetrahedra. is represented by the CIF file [CIF]
data_MgCu2(TeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.482
_cell_length_b   6.345
_cell_length_c   6.344
_cell_angle_alpha   54.394
_cell_angle_beta   61.736
_cell_angle_gamma   61.722
_symmetry_Int_Tables_number   1
_cell_volume   179.562
_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  0.951  0.842  0.841  1.0
  Cu  Cu1  1  0.502  0.005  0.504  1.0
  Cu  Cu2  1  0.502  0.505  0.004  1.0
  Te  Te3  1  0.010  0.505  0.504  1.0
  Te  Te4  1  0.482  0.507  0.505  1.0
  O  O5  1  0.252  0.300  0.300  1.0
  O  O6  1  0.227  0.307  0.750  1.0
  O  O7  1  0.227  0.751  0.305  1.0
  O  O8  1  0.655  0.294  0.293  1.0
  O  O9  1  0.315  0.740  0.739  1.0
  O  O10  1  0.831  0.730  0.239  1.0
  O  O11  1  0.830  0.240  0.729  1.0
  O  O12  1  0.778  0.714  0.713  1.0
[/CIF]
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