The material described by Co4Al(CuO4)3 crystallizes in the cubic Im-3 space group. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. Al(1) is bonded to twelve equivalent O(1) atoms to form AlO12 cuboctahedra that share faces with eight equivalent Co(1)O6 octahedra. O(1) is bonded to two equivalent Co(1), one Cu(1), and one Al(1) atom to form a mixture of distorted corner and edge-sharing OAlCo2Cu tetrahedra. is represented by the CIF card [CIF]
data_AlCo4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.167
_cell_length_b   6.167
_cell_length_c   6.167
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   180.510
_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
  Al  Al0  1  0.000  0.000  0.000  1.0
  Co  Co1  1  0.000  0.000  0.500  1.0
  Co  Co2  1  0.000  0.500  0.000  1.0
  Co  Co3  1  0.500  0.000  0.000  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.292  0.127  0.835  1.0
  O  O9  1  0.708  0.873  0.165  1.0
  O  O10  1  0.708  0.543  0.835  1.0
  O  O11  1  0.457  0.165  0.292  1.0
  O  O12  1  0.165  0.292  0.457  1.0
  O  O13  1  0.835  0.292  0.127  1.0
  O  O14  1  0.873  0.165  0.708  1.0
  O  O15  1  0.835  0.708  0.543  1.0
  O  O16  1  0.292  0.457  0.165  1.0
  O  O17  1  0.543  0.835  0.708  1.0
  O  O18  1  0.165  0.708  0.873  1.0
  O  O19  1  0.127  0.835  0.292  1.0
[/CIF]
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The material described by Co4Al(CuO4)3 crystallizes in the cubic Im-3 space group. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra and faces with two equivalent Al(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. Al(1) is bonded to twelve equivalent O(1) atoms to form AlO12 cuboctahedra that share faces with eight equivalent Co(1)O6 octahedra. O(1) is bonded to two equivalent Co(1), one Cu(1), and one Al(1) atom to form a mixture of distorted corner and edge-sharing OAlCo2Cu tetrahedra. is represented by the CIF card [CIF]
data_AlCo4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.167
_cell_length_b   6.167
_cell_length_c   6.167
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   180.510
_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
  Al  Al0  1  0.000  0.000  0.000  1.0
  Co  Co1  1  0.000  0.000  0.500  1.0
  Co  Co2  1  0.000  0.500  0.000  1.0
  Co  Co3  1  0.500  0.000  0.000  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.292  0.127  0.835  1.0
  O  O9  1  0.708  0.873  0.165  1.0
  O  O10  1  0.708  0.543  0.835  1.0
  O  O11  1  0.457  0.165  0.292  1.0
  O  O12  1  0.165  0.292  0.457  1.0
  O  O13  1  0.835  0.292  0.127  1.0
  O  O14  1  0.873  0.165  0.708  1.0
  O  O15  1  0.835  0.708  0.543  1.0
  O  O16  1  0.292  0.457  0.165  1.0
  O  O17  1  0.543  0.835  0.708  1.0
  O  O18  1  0.165  0.708  0.873  1.0
  O  O19  1  0.127  0.835  0.292  1.0
[/CIF]
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