The material described by CuAlAsO5 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded to one O(3), two equivalent O(2), and two equivalent O(5) atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent Al(1)O4 tetrahedra, corners with four equivalent As(1)O4 tetrahedra, corners with two equivalent Cu(1)O5 trigonal bipyramids, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. Al(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form AlO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra, corners with two equivalent As(1)O4 tetrahedra, and corners with two equivalent Cu(1)O5 trigonal bipyramids. As(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form AsO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra and corners with four equivalent Cu(1)O5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Al(1) and one As(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one As(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Al(1) and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one As(1) atom. is represented by the CIF file [CIF]
data_AlCuAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.355
_cell_length_b   5.725
_cell_length_c   7.448
_cell_angle_alpha   79.402
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   434.034
_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  0.322  0.937  0.853  1.0
  Al  Al1  1  0.678  0.063  0.147  1.0
  Al  Al2  1  0.178  0.437  0.853  1.0
  Al  Al3  1  0.822  0.563  0.147  1.0
  Cu  Cu4  1  0.643  0.592  0.460  1.0
  Cu  Cu5  1  0.857  0.092  0.460  1.0
  Cu  Cu6  1  0.357  0.408  0.540  1.0
  Cu  Cu7  1  0.143  0.908  0.540  1.0
  As  As8  1  0.391  0.922  0.274  1.0
  As  As9  1  0.891  0.578  0.726  1.0
  As  As10  1  0.109  0.422  0.274  1.0
  As  As11  1  0.609  0.078  0.726  1.0
  O  O12  1  0.799  0.626  0.906  1.0
  O  O13  1  0.539  0.350  0.620  1.0
  O  O14  1  0.778  0.266  0.234  1.0
  O  O15  1  0.514  0.115  0.198  1.0
  O  O16  1  0.278  0.234  0.766  1.0
  O  O17  1  0.195  0.546  0.431  1.0
  O  O18  1  0.461  0.650  0.380  1.0
  O  O19  1  0.039  0.150  0.380  1.0
  O  O20  1  0.805  0.454  0.569  1.0
  O  O21  1  0.486  0.885  0.802  1.0
  O  O22  1  0.701  0.126  0.906  1.0
  O  O23  1  0.201  0.374  0.094  1.0
  O  O24  1  0.305  0.046  0.431  1.0
  O  O25  1  0.986  0.615  0.198  1.0
  O  O26  1  0.299  0.874  0.094  1.0
  O  O27  1  0.695  0.954  0.569  1.0
  O  O28  1  0.222  0.734  0.766  1.0
  O  O29  1  0.722  0.766  0.234  1.0
  O  O30  1  0.961  0.850  0.620  1.0
  O  O31  1  0.014  0.385  0.802  1.0
[/CIF]
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The material described by CuAlAsO5 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded to one O(3), two equivalent O(2), and two equivalent O(5) atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent Al(1)O4 tetrahedra, corners with four equivalent As(1)O4 tetrahedra, corners with two equivalent Cu(1)O5 trigonal bipyramids, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. Al(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form AlO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra, corners with two equivalent As(1)O4 tetrahedra, and corners with two equivalent Cu(1)O5 trigonal bipyramids. As(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form AsO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra and corners with four equivalent Cu(1)O5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Al(1) and one As(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one As(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent Al(1) atoms. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Al(1) and one As(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one As(1) atom. is represented by the CIF file [CIF]
data_AlCuAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.355
_cell_length_b   5.725
_cell_length_c   7.448
_cell_angle_alpha   79.402
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   434.034
_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  0.322  0.937  0.853  1.0
  Al  Al1  1  0.678  0.063  0.147  1.0
  Al  Al2  1  0.178  0.437  0.853  1.0
  Al  Al3  1  0.822  0.563  0.147  1.0
  Cu  Cu4  1  0.643  0.592  0.460  1.0
  Cu  Cu5  1  0.857  0.092  0.460  1.0
  Cu  Cu6  1  0.357  0.408  0.540  1.0
  Cu  Cu7  1  0.143  0.908  0.540  1.0
  As  As8  1  0.391  0.922  0.274  1.0
  As  As9  1  0.891  0.578  0.726  1.0
  As  As10  1  0.109  0.422  0.274  1.0
  As  As11  1  0.609  0.078  0.726  1.0
  O  O12  1  0.799  0.626  0.906  1.0
  O  O13  1  0.539  0.350  0.620  1.0
  O  O14  1  0.778  0.266  0.234  1.0
  O  O15  1  0.514  0.115  0.198  1.0
  O  O16  1  0.278  0.234  0.766  1.0
  O  O17  1  0.195  0.546  0.431  1.0
  O  O18  1  0.461  0.650  0.380  1.0
  O  O19  1  0.039  0.150  0.380  1.0
  O  O20  1  0.805  0.454  0.569  1.0
  O  O21  1  0.486  0.885  0.802  1.0
  O  O22  1  0.701  0.126  0.906  1.0
  O  O23  1  0.201  0.374  0.094  1.0
  O  O24  1  0.305  0.046  0.431  1.0
  O  O25  1  0.986  0.615  0.198  1.0
  O  O26  1  0.299  0.874  0.094  1.0
  O  O27  1  0.695  0.954  0.569  1.0
  O  O28  1  0.222  0.734  0.766  1.0
  O  O29  1  0.722  0.766  0.234  1.0
  O  O30  1  0.961  0.850  0.620  1.0
  O  O31  1  0.014  0.385  0.802  1.0
[/CIF]
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