The material structure described by CuTl2O4 crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Tl(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to two equivalent Cu(1) and four equivalent Tl(1) atoms to form distorted OTl4Cu2 octahedra that share corners with two equivalent O(2)Tl4Cu2 octahedra, corners with twelve equivalent O(1)Tl4 tetrahedra, edges with two equivalent O(2)Tl4Cu2 octahedra, edges with two equivalent O(1)Tl4 tetrahedra, and faces with four equivalent O(2)Tl4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(1) is bonded to four equivalent Tl(1) atoms to form OTl4 tetrahedra that share corners with twelve equivalent O(2)Tl4Cu2 octahedra, corners with four equivalent O(1)Tl4 tetrahedra, edges with two equivalent O(2)Tl4Cu2 octahedra, and edges with four equivalent O(1)Tl4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-70°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.554
_cell_length_b   6.554
_cell_length_c   6.554
_cell_angle_alpha   145.069
_cell_angle_beta   145.069
_cell_angle_gamma   50.232
_symmetry_Int_Tables_number   1
_cell_volume   91.826
_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
  Tl  Tl0  1  0.651  0.651  0.000  1.0
  Tl  Tl1  1  0.349  0.349  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.250  0.750  0.500  1.0
  O  O5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.000  0.500  0.500  1.0
[/CIF]
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The material structure described by CuTl2O4 crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Tl(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to two equivalent Cu(1) and four equivalent Tl(1) atoms to form distorted OTl4Cu2 octahedra that share corners with two equivalent O(2)Tl4Cu2 octahedra, corners with twelve equivalent O(1)Tl4 tetrahedra, edges with two equivalent O(2)Tl4Cu2 octahedra, edges with two equivalent O(1)Tl4 tetrahedra, and faces with four equivalent O(2)Tl4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(1) is bonded to four equivalent Tl(1) atoms to form OTl4 tetrahedra that share corners with twelve equivalent O(2)Tl4Cu2 octahedra, corners with four equivalent O(1)Tl4 tetrahedra, edges with two equivalent O(2)Tl4Cu2 octahedra, and edges with four equivalent O(1)Tl4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-70°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.554
_cell_length_b   6.554
_cell_length_c   6.554
_cell_angle_alpha   145.069
_cell_angle_beta   145.069
_cell_angle_gamma   50.232
_symmetry_Int_Tables_number   1
_cell_volume   91.826
_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
  Tl  Tl0  1  0.651  0.651  0.000  1.0
  Tl  Tl1  1  0.349  0.349  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.250  0.750  0.500  1.0
  O  O5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.000  0.500  0.500  1.0
[/CIF]
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