The compound described by CuCr2O4 is Spinel structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CuO4 tetrahedra that share corners with six equivalent Cr(1)O6 octahedra and corners with six equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-65°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Cu(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Cr2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.919
_cell_length_b   5.919
_cell_length_c   6.094
_cell_angle_alpha   59.012
_cell_angle_beta   59.011
_cell_angle_gamma   87.222
_symmetry_Int_Tables_number   1
_cell_volume   149.957
_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
  Cr  Cr0  1  0.625  0.875  0.750  1.0
  Cr  Cr1  1  0.125  0.375  0.250  1.0
  Cr  Cr2  1  0.625  0.375  0.250  1.0
  Cr  Cr3  1  0.625  0.375  0.750  1.0
  Cu  Cu4  1  0.253  0.747  0.500  1.0
  Cu  Cu5  1  0.997  0.003  1.000  1.0
  O  O6  1  0.399  0.159  0.221  1.0
  O  O7  1  0.377  0.623  0.781  1.0
  O  O8  1  0.873  0.128  0.719  1.0
  O  O9  1  0.851  0.591  0.279  1.0
  O  O10  1  0.841  0.601  0.779  1.0
  O  O11  1  0.377  0.623  0.219  1.0
  O  O12  1  0.872  0.127  0.281  1.0
  O  O13  1  0.409  0.149  0.721  1.0
[/CIF]
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The compound described by CuCr2O4 is Spinel structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CuO4 tetrahedra that share corners with six equivalent Cr(1)O6 octahedra and corners with six equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-65°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Cu(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Cr2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.919
_cell_length_b   5.919
_cell_length_c   6.094
_cell_angle_alpha   59.012
_cell_angle_beta   59.011
_cell_angle_gamma   87.222
_symmetry_Int_Tables_number   1
_cell_volume   149.957
_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
  Cr  Cr0  1  0.625  0.875  0.750  1.0
  Cr  Cr1  1  0.125  0.375  0.250  1.0
  Cr  Cr2  1  0.625  0.375  0.250  1.0
  Cr  Cr3  1  0.625  0.375  0.750  1.0
  Cu  Cu4  1  0.253  0.747  0.500  1.0
  Cu  Cu5  1  0.997  0.003  1.000  1.0
  O  O6  1  0.399  0.159  0.221  1.0
  O  O7  1  0.377  0.623  0.781  1.0
  O  O8  1  0.873  0.128  0.719  1.0
  O  O9  1  0.851  0.591  0.279  1.0
  O  O10  1  0.841  0.601  0.779  1.0
  O  O11  1  0.377  0.623  0.219  1.0
  O  O12  1  0.872  0.127  0.281  1.0
  O  O13  1  0.409  0.149  0.721  1.0
[/CIF]
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