The material described by CuTl2AsO4 crystallizes in the monoclinic P2_1 space group. Cu(1) is bonded in a distorted linear geometry to one O(1), one O(3), and one O(4) atom. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(4) atoms. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) 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 distorted water-like geometry to one Cu(1), one Tl(1), one Tl(2), and one As(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tl(2) and one As(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one As(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Cu(1), two equivalent Tl(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl2CuAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.489
_cell_length_b   6.167
_cell_length_c   8.947
_cell_angle_alpha   80.535
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   298.713
_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
  Tl  Tl0  1  0.012  0.211  0.815  1.0
  Tl  Tl1  1  0.501  0.266  0.488  1.0
  Tl  Tl2  1  0.512  0.789  0.185  1.0
  Tl  Tl3  1  0.001  0.734  0.512  1.0
  Cu  Cu4  1  0.437  0.336  0.012  1.0
  Cu  Cu5  1  0.937  0.664  0.988  1.0
  As  As6  1  0.011  0.244  0.218  1.0
  As  As7  1  0.511  0.756  0.782  1.0
  O  O8  1  0.827  0.804  0.797  1.0
  O  O9  1  0.430  0.857  0.598  1.0
  O  O10  1  0.979  0.530  0.189  1.0
  O  O11  1  0.479  0.470  0.811  1.0
  O  O12  1  0.850  0.121  0.090  1.0
  O  O13  1  0.327  0.196  0.203  1.0
  O  O14  1  0.930  0.143  0.402  1.0
  O  O15  1  0.350  0.879  0.910  1.0
[/CIF]
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The material described by CuTl2AsO4 crystallizes in the monoclinic P2_1 space group. Cu(1) is bonded in a distorted linear geometry to one O(1), one O(3), and one O(4) atom. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(4) atoms. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(2) 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 distorted water-like geometry to one Cu(1), one Tl(1), one Tl(2), and one As(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tl(2) and one As(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one As(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Cu(1), two equivalent Tl(1), and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl2CuAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.489
_cell_length_b   6.167
_cell_length_c   8.947
_cell_angle_alpha   80.535
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   298.713
_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
  Tl  Tl0  1  0.012  0.211  0.815  1.0
  Tl  Tl1  1  0.501  0.266  0.488  1.0
  Tl  Tl2  1  0.512  0.789  0.185  1.0
  Tl  Tl3  1  0.001  0.734  0.512  1.0
  Cu  Cu4  1  0.437  0.336  0.012  1.0
  Cu  Cu5  1  0.937  0.664  0.988  1.0
  As  As6  1  0.011  0.244  0.218  1.0
  As  As7  1  0.511  0.756  0.782  1.0
  O  O8  1  0.827  0.804  0.797  1.0
  O  O9  1  0.430  0.857  0.598  1.0
  O  O10  1  0.979  0.530  0.189  1.0
  O  O11  1  0.479  0.470  0.811  1.0
  O  O12  1  0.850  0.121  0.090  1.0
  O  O13  1  0.327  0.196  0.203  1.0
  O  O14  1  0.930  0.143  0.402  1.0
  O  O15  1  0.350  0.879  0.910  1.0
[/CIF]
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