The material described by CuAlO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Al(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing AlO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Al(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Cu(2) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one 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   6.782
_cell_length_b   4.709
_cell_length_c   6.233
_cell_angle_alpha   85.482
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.429
_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  0.198  0.518  0.748  1.0
  Al  Al1  1  0.698  0.482  0.752  1.0
  Al  Al2  1  0.302  0.518  0.248  1.0
  Al  Al3  1  0.802  0.482  0.252  1.0
  Cu  Cu4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.606  0.851  0.758  1.0
  O  O9  1  0.894  0.851  0.258  1.0
  O  O10  1  0.189  0.695  0.003  1.0
  O  O11  1  0.311  0.695  0.503  1.0
  O  O12  1  0.944  0.661  0.670  1.0
  O  O13  1  0.556  0.661  0.170  1.0
  O  O14  1  0.444  0.339  0.830  1.0
  O  O15  1  0.056  0.339  0.330  1.0
  O  O16  1  0.689  0.305  0.497  1.0
  O  O17  1  0.811  0.305  0.997  1.0
  O  O18  1  0.106  0.149  0.742  1.0
  O  O19  1  0.394  0.149  0.242  1.0
[/CIF]
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The material described by CuAlO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Al(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing AlO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Al(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Cu(2) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one 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   6.782
_cell_length_b   4.709
_cell_length_c   6.233
_cell_angle_alpha   85.482
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.429
_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  0.198  0.518  0.748  1.0
  Al  Al1  1  0.698  0.482  0.752  1.0
  Al  Al2  1  0.302  0.518  0.248  1.0
  Al  Al3  1  0.802  0.482  0.252  1.0
  Cu  Cu4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.606  0.851  0.758  1.0
  O  O9  1  0.894  0.851  0.258  1.0
  O  O10  1  0.189  0.695  0.003  1.0
  O  O11  1  0.311  0.695  0.503  1.0
  O  O12  1  0.944  0.661  0.670  1.0
  O  O13  1  0.556  0.661  0.170  1.0
  O  O14  1  0.444  0.339  0.830  1.0
  O  O15  1  0.056  0.339  0.330  1.0
  O  O16  1  0.689  0.305  0.497  1.0
  O  O17  1  0.811  0.305  0.997  1.0
  O  O18  1  0.106  0.149  0.742  1.0
  O  O19  1  0.394  0.149  0.242  1.0
[/CIF]
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