The compound described by CuIn2O4 crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In(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 In(1) atoms to form distorted OIn4Cu2 octahedra that share corners with two equivalent O(2)In4Cu2 octahedra, corners with twelve equivalent O(1)In4 tetrahedra, edges with two equivalent O(2)In4Cu2 octahedra, edges with two equivalent O(1)In4 tetrahedra, and faces with four equivalent O(2)In4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(1) is bonded to four equivalent In(1) atoms to form OIn4 tetrahedra that share corners with twelve equivalent O(2)In4Cu2 octahedra, corners with four equivalent O(1)In4 tetrahedra, edges with two equivalent O(2)In4Cu2 octahedra, and edges with four equivalent O(1)In4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-71°. is represented by the CIF card [CIF]
data_In2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.844
_cell_length_b   3.844
_cell_length_c   6.291
_cell_angle_alpha   107.787
_cell_angle_beta   107.787
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   83.816
_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
  In  In0  1  0.347  0.347  0.693  1.0
  In  In1  1  0.653  0.653  0.307  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.250  0.750  0.500  1.0
  O  O4  1  0.750  0.250  0.500  1.0
  O  O5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.500  0.000  0.000  1.0
[/CIF]
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The compound described by CuIn2O4 crystallizes in the tetragonal I4/mmm space group. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In(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 In(1) atoms to form distorted OIn4Cu2 octahedra that share corners with two equivalent O(2)In4Cu2 octahedra, corners with twelve equivalent O(1)In4 tetrahedra, edges with two equivalent O(2)In4Cu2 octahedra, edges with two equivalent O(1)In4 tetrahedra, and faces with four equivalent O(2)In4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(1) is bonded to four equivalent In(1) atoms to form OIn4 tetrahedra that share corners with twelve equivalent O(2)In4Cu2 octahedra, corners with four equivalent O(1)In4 tetrahedra, edges with two equivalent O(2)In4Cu2 octahedra, and edges with four equivalent O(1)In4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-71°. is represented by the CIF card [CIF]
data_In2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.844
_cell_length_b   3.844
_cell_length_c   6.291
_cell_angle_alpha   107.787
_cell_angle_beta   107.787
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   83.816
_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
  In  In0  1  0.347  0.347  0.693  1.0
  In  In1  1  0.653  0.653  0.307  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.250  0.750  0.500  1.0
  O  O4  1  0.750  0.250  0.500  1.0
  O  O5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.500  0.000  0.000  1.0
[/CIF]
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