The material described by CuTlAsO4 crystallizes in the monoclinic C2/c space group. Cu(1) is bonded in a square co-planar geometry to one O(3), one O(4), and two equivalent O(1) atoms. Tl(1) is bonded in a 3-coordinate geometry to one O(3) 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(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Tl(1), and one As(1) atom. In the second O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one As(1) atom. In the third O site, O(1) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one As(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Tl(1) and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlCuAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.079
_cell_length_b   5.079
_cell_length_c   18.532
_cell_angle_alpha   87.205
_cell_angle_beta   87.205
_cell_angle_gamma   91.467
_symmetry_Int_Tables_number   1
_cell_volume   476.673
_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  0.201  0.792  0.561  1.0
  Tl  Tl1  1  0.208  0.799  0.939  1.0
  Tl  Tl2  1  0.799  0.208  0.439  1.0
  Tl  Tl3  1  0.792  0.201  0.061  1.0
  Cu  Cu4  1  0.668  0.834  0.749  1.0
  Cu  Cu5  1  0.166  0.332  0.751  1.0
  Cu  Cu6  1  0.332  0.166  0.251  1.0
  Cu  Cu7  1  0.834  0.668  0.249  1.0
  As  As8  1  0.691  0.356  0.647  1.0
  As  As9  1  0.644  0.309  0.853  1.0
  As  As10  1  0.309  0.644  0.353  1.0
  As  As11  1  0.356  0.691  0.147  1.0
  O  O12  1  0.863  0.528  0.714  1.0
  O  O13  1  0.472  0.137  0.786  1.0
  O  O14  1  0.137  0.472  0.286  1.0
  O  O15  1  0.528  0.863  0.214  1.0
  O  O16  1  0.207  0.529  0.437  1.0
  O  O17  1  0.471  0.793  0.063  1.0
  O  O18  1  0.793  0.471  0.563  1.0
  O  O19  1  0.529  0.207  0.937  1.0
  O  O20  1  0.359  0.426  0.661  1.0
  O  O21  1  0.574  0.641  0.839  1.0
  O  O22  1  0.641  0.574  0.339  1.0
  O  O23  1  0.426  0.359  0.161  1.0
  O  O24  1  0.760  0.025  0.660  1.0
  O  O25  1  0.975  0.240  0.840  1.0
  O  O26  1  0.240  0.975  0.340  1.0
  O  O27  1  0.025  0.760  0.160  1.0
[/CIF]
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The material described by CuTlAsO4 crystallizes in the monoclinic C2/c space group. Cu(1) is bonded in a square co-planar geometry to one O(3), one O(4), and two equivalent O(1) atoms. Tl(1) is bonded in a 3-coordinate geometry to one O(3) 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(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Tl(1), and one As(1) atom. In the second O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one As(1) atom. In the third O site, O(1) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one As(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Tl(1) and one As(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlCuAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.079
_cell_length_b   5.079
_cell_length_c   18.532
_cell_angle_alpha   87.205
_cell_angle_beta   87.205
_cell_angle_gamma   91.467
_symmetry_Int_Tables_number   1
_cell_volume   476.673
_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  0.201  0.792  0.561  1.0
  Tl  Tl1  1  0.208  0.799  0.939  1.0
  Tl  Tl2  1  0.799  0.208  0.439  1.0
  Tl  Tl3  1  0.792  0.201  0.061  1.0
  Cu  Cu4  1  0.668  0.834  0.749  1.0
  Cu  Cu5  1  0.166  0.332  0.751  1.0
  Cu  Cu6  1  0.332  0.166  0.251  1.0
  Cu  Cu7  1  0.834  0.668  0.249  1.0
  As  As8  1  0.691  0.356  0.647  1.0
  As  As9  1  0.644  0.309  0.853  1.0
  As  As10  1  0.309  0.644  0.353  1.0
  As  As11  1  0.356  0.691  0.147  1.0
  O  O12  1  0.863  0.528  0.714  1.0
  O  O13  1  0.472  0.137  0.786  1.0
  O  O14  1  0.137  0.472  0.286  1.0
  O  O15  1  0.528  0.863  0.214  1.0
  O  O16  1  0.207  0.529  0.437  1.0
  O  O17  1  0.471  0.793  0.063  1.0
  O  O18  1  0.793  0.471  0.563  1.0
  O  O19  1  0.529  0.207  0.937  1.0
  O  O20  1  0.359  0.426  0.661  1.0
  O  O21  1  0.574  0.641  0.839  1.0
  O  O22  1  0.641  0.574  0.339  1.0
  O  O23  1  0.426  0.359  0.161  1.0
  O  O24  1  0.760  0.025  0.660  1.0
  O  O25  1  0.975  0.240  0.840  1.0
  O  O26  1  0.240  0.975  0.340  1.0
  O  O27  1  0.025  0.760  0.160  1.0
[/CIF]
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