The crystal structure described by CuTl2AsO4 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded in a linear geometry to one O(2) and one O(3) atom. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to two equivalent O(1) atoms. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(4) atoms. As(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Tl(1) and one As(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1), one Tl(2), and one As(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Cu(1) and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tl(2) and one As(1) atom. is represented by the CIF card [CIF]
data_Tl2CuAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.489
_cell_length_b   8.828
_cell_length_c   12.381
_cell_angle_alpha   80.603
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.874
_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
  Tl  Tl0  1  0.722  0.313  0.853  1.0
  Tl  Tl1  1  0.222  0.687  0.647  1.0
  Tl  Tl2  1  0.752  0.010  0.116  1.0
  Tl  Tl3  1  0.748  0.010  0.616  1.0
  Tl  Tl4  1  0.248  0.990  0.884  1.0
  Tl  Tl5  1  0.278  0.687  0.147  1.0
  Tl  Tl6  1  0.778  0.313  0.353  1.0
  Tl  Tl7  1  0.252  0.990  0.384  1.0
  Cu  Cu8  1  0.196  0.513  0.423  1.0
  Cu  Cu9  1  0.304  0.513  0.923  1.0
  Cu  Cu10  1  0.804  0.487  0.577  1.0
  Cu  Cu11  1  0.696  0.487  0.077  1.0
  As  As12  1  0.750  0.714  0.871  1.0
  As  As13  1  0.750  0.714  0.371  1.0
  As  As14  1  0.250  0.286  0.629  1.0
  As  As15  1  0.250  0.286  0.129  1.0
  O  O16  1  0.895  0.585  0.803  1.0
  O  O17  1  0.431  0.702  0.854  1.0
  O  O18  1  0.184  0.322  0.990  1.0
  O  O19  1  0.105  0.415  0.197  1.0
  O  O20  1  0.931  0.298  0.646  1.0
  O  O21  1  0.330  0.099  0.680  1.0
  O  O22  1  0.684  0.678  0.510  1.0
  O  O23  1  0.069  0.702  0.354  1.0
  O  O24  1  0.830  0.901  0.820  1.0
  O  O25  1  0.816  0.678  0.010  1.0
  O  O26  1  0.395  0.415  0.697  1.0
  O  O27  1  0.170  0.099  0.180  1.0
  O  O28  1  0.605  0.585  0.303  1.0
  O  O29  1  0.670  0.901  0.320  1.0
  O  O30  1  0.316  0.322  0.490  1.0
  O  O31  1  0.569  0.298  0.146  1.0
[/CIF]
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The crystal structure described by CuTl2AsO4 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded in a linear geometry to one O(2) and one O(3) atom. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to two equivalent O(1) atoms. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(4) atoms. As(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Tl(1) and one As(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1), one Tl(2), and one As(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Cu(1) and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tl(2) and one As(1) atom. is represented by the CIF card [CIF]
data_Tl2CuAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.489
_cell_length_b   8.828
_cell_length_c   12.381
_cell_angle_alpha   80.603
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.874
_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
  Tl  Tl0  1  0.722  0.313  0.853  1.0
  Tl  Tl1  1  0.222  0.687  0.647  1.0
  Tl  Tl2  1  0.752  0.010  0.116  1.0
  Tl  Tl3  1  0.748  0.010  0.616  1.0
  Tl  Tl4  1  0.248  0.990  0.884  1.0
  Tl  Tl5  1  0.278  0.687  0.147  1.0
  Tl  Tl6  1  0.778  0.313  0.353  1.0
  Tl  Tl7  1  0.252  0.990  0.384  1.0
  Cu  Cu8  1  0.196  0.513  0.423  1.0
  Cu  Cu9  1  0.304  0.513  0.923  1.0
  Cu  Cu10  1  0.804  0.487  0.577  1.0
  Cu  Cu11  1  0.696  0.487  0.077  1.0
  As  As12  1  0.750  0.714  0.871  1.0
  As  As13  1  0.750  0.714  0.371  1.0
  As  As14  1  0.250  0.286  0.629  1.0
  As  As15  1  0.250  0.286  0.129  1.0
  O  O16  1  0.895  0.585  0.803  1.0
  O  O17  1  0.431  0.702  0.854  1.0
  O  O18  1  0.184  0.322  0.990  1.0
  O  O19  1  0.105  0.415  0.197  1.0
  O  O20  1  0.931  0.298  0.646  1.0
  O  O21  1  0.330  0.099  0.680  1.0
  O  O22  1  0.684  0.678  0.510  1.0
  O  O23  1  0.069  0.702  0.354  1.0
  O  O24  1  0.830  0.901  0.820  1.0
  O  O25  1  0.816  0.678  0.010  1.0
  O  O26  1  0.395  0.415  0.697  1.0
  O  O27  1  0.170  0.099  0.180  1.0
  O  O28  1  0.605  0.585  0.303  1.0
  O  O29  1  0.670  0.901  0.320  1.0
  O  O30  1  0.316  0.322  0.490  1.0
  O  O31  1  0.569  0.298  0.146  1.0
[/CIF]
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