The compound described by Cu2(AsO4)Cl crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent Cl(1) atoms. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms to form distorted CuCl2O4 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Cu(2)Cl2O4 octahedra. As(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form AsO4 tetrahedra that share corners with four equivalent Cu(2)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 51-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one As(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Cu(1), two equivalent Cu(2), and one As(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one As(1) atom. Cl(1) is bonded to two equivalent Cu(1) and two equivalent Cu(2) atoms to form distorted corner-sharing ClCu4 tetrahedra. is represented by the CIF file [CIF]
data_Cu2AsClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.660
_cell_length_b   4.918
_cell_length_c   6.933
_cell_angle_alpha   88.171
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   226.977
_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
  Cu  Cu0  1  0.750  0.641  0.267  1.0
  Cu  Cu1  1  0.250  0.359  0.733  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.000  0.000  1.0
  As  As4  1  0.250  0.492  0.240  1.0
  As  As5  1  0.750  0.508  0.760  1.0
  Cl  Cl6  1  0.750  0.168  0.245  1.0
  Cl  Cl7  1  0.250  0.832  0.755  1.0
  O  O8  1  0.458  0.701  0.200  1.0
  O  O9  1  0.958  0.299  0.800  1.0
  O  O10  1  0.250  0.238  0.063  1.0
  O  O11  1  0.042  0.701  0.200  1.0
  O  O12  1  0.750  0.678  0.546  1.0
  O  O13  1  0.250  0.322  0.454  1.0
  O  O14  1  0.542  0.299  0.800  1.0
  O  O15  1  0.750  0.762  0.937  1.0
[/CIF]
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The compound described by Cu2(AsO4)Cl crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent Cl(1) atoms. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms to form distorted CuCl2O4 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Cu(2)Cl2O4 octahedra. As(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form AsO4 tetrahedra that share corners with four equivalent Cu(2)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 51-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one As(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Cu(1), two equivalent Cu(2), and one As(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one As(1) atom. Cl(1) is bonded to two equivalent Cu(1) and two equivalent Cu(2) atoms to form distorted corner-sharing ClCu4 tetrahedra. is represented by the CIF file [CIF]
data_Cu2AsClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.660
_cell_length_b   4.918
_cell_length_c   6.933
_cell_angle_alpha   88.171
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   226.977
_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
  Cu  Cu0  1  0.750  0.641  0.267  1.0
  Cu  Cu1  1  0.250  0.359  0.733  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.000  0.000  1.0
  As  As4  1  0.250  0.492  0.240  1.0
  As  As5  1  0.750  0.508  0.760  1.0
  Cl  Cl6  1  0.750  0.168  0.245  1.0
  Cl  Cl7  1  0.250  0.832  0.755  1.0
  O  O8  1  0.458  0.701  0.200  1.0
  O  O9  1  0.958  0.299  0.800  1.0
  O  O10  1  0.250  0.238  0.063  1.0
  O  O11  1  0.042  0.701  0.200  1.0
  O  O12  1  0.750  0.678  0.546  1.0
  O  O13  1  0.250  0.322  0.454  1.0
  O  O14  1  0.542  0.299  0.800  1.0
  O  O15  1  0.750  0.762  0.937  1.0
[/CIF]
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