The material described by CuAlO3 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, corners with four equivalent Al(1)O6 pentagonal pyramids, and edges with four equivalent Al(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 56-58°. Al(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted AlO6 pentagonal pyramids that share corners with four equivalent Cu(1)O6 octahedra, corners with two equivalent Al(1)O6 pentagonal pyramids, edges with four equivalent Cu(1)O6 octahedra, and edges with two equivalent Al(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 55-80°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Cu(1) and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing OAl2Cu2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_AlCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.564
_cell_length_b   4.871
_cell_length_c   8.703
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   193.452
_cell_formula_units_Z   4
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  0.042  0.555  0.250  1.0
  Al  Al1  1  0.542  0.945  0.750  1.0
  Al  Al2  1  0.458  0.055  0.250  1.0
  Al  Al3  1  0.958  0.445  0.750  1.0
  Cu  Cu4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.717  0.224  0.604  1.0
  O  O9  1  0.217  0.276  0.396  1.0
  O  O10  1  0.783  0.724  0.896  1.0
  O  O11  1  0.283  0.776  0.104  1.0
  O  O12  1  0.283  0.776  0.396  1.0
  O  O13  1  0.783  0.724  0.604  1.0
  O  O14  1  0.217  0.276  0.104  1.0
  O  O15  1  0.717  0.224  0.896  1.0
  O  O16  1  0.206  0.140  0.750  1.0
  O  O17  1  0.706  0.360  0.250  1.0
  O  O18  1  0.294  0.640  0.750  1.0
  O  O19  1  0.794  0.860  0.250  1.0
[/CIF]
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The material described by CuAlO3 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, corners with four equivalent Al(1)O6 pentagonal pyramids, and edges with four equivalent Al(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 56-58°. Al(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted AlO6 pentagonal pyramids that share corners with four equivalent Cu(1)O6 octahedra, corners with two equivalent Al(1)O6 pentagonal pyramids, edges with four equivalent Cu(1)O6 octahedra, and edges with two equivalent Al(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 55-80°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Cu(1) and two equivalent Al(1) atoms to form a mixture of corner and edge-sharing OAl2Cu2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_AlCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.564
_cell_length_b   4.871
_cell_length_c   8.703
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   193.452
_cell_formula_units_Z   4
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  0.042  0.555  0.250  1.0
  Al  Al1  1  0.542  0.945  0.750  1.0
  Al  Al2  1  0.458  0.055  0.250  1.0
  Al  Al3  1  0.958  0.445  0.750  1.0
  Cu  Cu4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.717  0.224  0.604  1.0
  O  O9  1  0.217  0.276  0.396  1.0
  O  O10  1  0.783  0.724  0.896  1.0
  O  O11  1  0.283  0.776  0.104  1.0
  O  O12  1  0.283  0.776  0.396  1.0
  O  O13  1  0.783  0.724  0.604  1.0
  O  O14  1  0.217  0.276  0.104  1.0
  O  O15  1  0.717  0.224  0.896  1.0
  O  O16  1  0.206  0.140  0.750  1.0
  O  O17  1  0.706  0.360  0.250  1.0
  O  O18  1  0.294  0.640  0.750  1.0
  O  O19  1  0.794  0.860  0.250  1.0
[/CIF]
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