The material structure described by Cu2Te2O5Br2 crystallizes in the tetragonal P-4 space group. Cu(1) is bonded in a 5-coordinate geometry to one O(2), three equivalent O(1), and one Br(1) atom. Te(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Cu(1) and one Te(1) atom to form distorted edge-sharing OCu3Te tetrahedra. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and two equivalent Te(1) atoms. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Te(1) atoms. Br(1) is bonded in a distorted single-bond geometry to one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2Te2Br2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.982
_cell_length_b   7.982
_cell_length_c   6.423
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   409.164
_cell_formula_units_Z   2
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
  Cu  Cu0  1  0.724  0.535  0.153  1.0
  Cu  Cu1  1  0.465  0.724  0.847  1.0
  Cu  Cu2  1  0.535  0.276  0.847  1.0
  Cu  Cu3  1  0.276  0.465  0.153  1.0
  Te  Te4  1  0.636  0.181  0.366  1.0
  Te  Te5  1  0.819  0.636  0.634  1.0
  Te  Te6  1  0.181  0.364  0.634  1.0
  Te  Te7  1  0.364  0.819  0.366  1.0
  Br  Br8  1  0.915  0.765  0.187  1.0
  Br  Br9  1  0.235  0.915  0.813  1.0
  Br  Br10  1  0.765  0.085  0.813  1.0
  Br  Br11  1  0.085  0.235  0.187  1.0
  O  O12  1  0.570  0.331  0.142  1.0
  O  O13  1  0.669  0.570  0.858  1.0
  O  O14  1  0.331  0.430  0.858  1.0
  O  O15  1  0.430  0.669  0.142  1.0
  O  O16  1  0.464  0.242  0.559  1.0
  O  O17  1  0.758  0.464  0.441  1.0
  O  O18  1  0.242  0.536  0.441  1.0
  O  O19  1  0.536  0.758  0.559  1.0
  O  O20  1  0.500  0.000  0.241  1.0
  O  O21  1  0.000  0.500  0.759  1.0
[/CIF]
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The material structure described by Cu2Te2O5Br2 crystallizes in the tetragonal P-4 space group. Cu(1) is bonded in a 5-coordinate geometry to one O(2), three equivalent O(1), and one Br(1) atom. Te(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Cu(1) and one Te(1) atom to form distorted edge-sharing OCu3Te tetrahedra. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and two equivalent Te(1) atoms. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Te(1) atoms. Br(1) is bonded in a distorted single-bond geometry to one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2Te2Br2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.982
_cell_length_b   7.982
_cell_length_c   6.423
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   409.164
_cell_formula_units_Z   2
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
  Cu  Cu0  1  0.724  0.535  0.153  1.0
  Cu  Cu1  1  0.465  0.724  0.847  1.0
  Cu  Cu2  1  0.535  0.276  0.847  1.0
  Cu  Cu3  1  0.276  0.465  0.153  1.0
  Te  Te4  1  0.636  0.181  0.366  1.0
  Te  Te5  1  0.819  0.636  0.634  1.0
  Te  Te6  1  0.181  0.364  0.634  1.0
  Te  Te7  1  0.364  0.819  0.366  1.0
  Br  Br8  1  0.915  0.765  0.187  1.0
  Br  Br9  1  0.235  0.915  0.813  1.0
  Br  Br10  1  0.765  0.085  0.813  1.0
  Br  Br11  1  0.085  0.235  0.187  1.0
  O  O12  1  0.570  0.331  0.142  1.0
  O  O13  1  0.669  0.570  0.858  1.0
  O  O14  1  0.331  0.430  0.858  1.0
  O  O15  1  0.430  0.669  0.142  1.0
  O  O16  1  0.464  0.242  0.559  1.0
  O  O17  1  0.758  0.464  0.441  1.0
  O  O18  1  0.242  0.536  0.441  1.0
  O  O19  1  0.536  0.758  0.559  1.0
  O  O20  1  0.500  0.000  0.241  1.0
  O  O21  1  0.000  0.500  0.759  1.0
[/CIF]
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