The crystal structure described by Ba2Zn3Tl2(WO3)4 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(4) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 4-coordinate geometry to four equivalent Zn(1) and four equivalent O(2) atoms. In the second W site, W(2) is bonded in a distorted square co-planar geometry to four equivalent Zn(1) and four equivalent O(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 8-coordinate geometry to four equivalent W(1) and four equivalent W(2) atoms. In the second Zn site, Zn(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Tl(1) is bonded to one O(4) and five equivalent O(3) atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent W(2) atoms. In the second O site, O(2) is bonded to two equivalent W(1) and two equivalent Zn(2) atoms to form a mixture of corner and edge-sharing OZn2W2 tetrahedra. In the third O site, O(3) is bonded to one Ba(1) and five equivalent Tl(1) atoms to form OBaTl5 octahedra that share corners with four equivalent O(3)BaTl5 octahedra,  a cornercorner with one O(4)Ba4Tl square pyramid, edges with eight equivalent O(3)BaTl5 octahedra, and edges with four equivalent O(4)Ba4Tl square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and one Tl(1) atom to form distorted OBa4Tl square pyramids that share  a cornercorner with one O(3)BaTl5 octahedra, corners with four equivalent O(4)Ba4Tl square pyramids, edges with four equivalent O(3)BaTl5 octahedra, and edges with four equivalent O(4)Ba4Tl square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ba2Tl2Zn3(WO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.814
_cell_length_b   3.814
_cell_length_c   23.700
_cell_angle_alpha   94.615
_cell_angle_beta   94.615
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   342.462
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.166  0.166  0.331  1.0
  Ba  Ba1  1  0.834  0.834  0.669  1.0
  Tl  Tl2  1  0.725  0.725  0.450  1.0
  Tl  Tl3  1  0.275  0.275  0.550  1.0
  Zn  Zn4  1  0.073  0.073  0.145  1.0
  Zn  Zn5  1  0.927  0.927  0.855  1.0
  Zn  Zn6  1  0.000  0.000  0.000  1.0
  W  W7  1  0.547  0.547  0.094  1.0
  W  W8  1  0.393  0.393  0.787  1.0
  W  W9  1  0.607  0.607  0.213  1.0
  W  W10  1  0.453  0.453  0.906  1.0
  O  O11  1  0.382  0.882  0.763  1.0
  O  O12  1  0.528  0.028  0.057  1.0
  O  O13  1  0.227  0.227  0.455  1.0
  O  O14  1  0.972  0.472  0.943  1.0
  O  O15  1  0.773  0.773  0.545  1.0
  O  O16  1  0.118  0.618  0.237  1.0
  O  O17  1  0.618  0.118  0.237  1.0
  O  O18  1  0.322  0.322  0.643  1.0
  O  O19  1  0.882  0.382  0.763  1.0
  O  O20  1  0.028  0.528  0.057  1.0
  O  O21  1  0.472  0.972  0.943  1.0
  O  O22  1  0.678  0.678  0.357  1.0
[/CIF]
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The crystal structure described by Ba2Zn3Tl2(WO3)4 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(4) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 4-coordinate geometry to four equivalent Zn(1) and four equivalent O(2) atoms. In the second W site, W(2) is bonded in a distorted square co-planar geometry to four equivalent Zn(1) and four equivalent O(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 8-coordinate geometry to four equivalent W(1) and four equivalent W(2) atoms. In the second Zn site, Zn(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Tl(1) is bonded to one O(4) and five equivalent O(3) atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent W(2) atoms. In the second O site, O(2) is bonded to two equivalent W(1) and two equivalent Zn(2) atoms to form a mixture of corner and edge-sharing OZn2W2 tetrahedra. In the third O site, O(3) is bonded to one Ba(1) and five equivalent Tl(1) atoms to form OBaTl5 octahedra that share corners with four equivalent O(3)BaTl5 octahedra,  a cornercorner with one O(4)Ba4Tl square pyramid, edges with eight equivalent O(3)BaTl5 octahedra, and edges with four equivalent O(4)Ba4Tl square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and one Tl(1) atom to form distorted OBa4Tl square pyramids that share  a cornercorner with one O(3)BaTl5 octahedra, corners with four equivalent O(4)Ba4Tl square pyramids, edges with four equivalent O(3)BaTl5 octahedra, and edges with four equivalent O(4)Ba4Tl square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ba2Tl2Zn3(WO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.814
_cell_length_b   3.814
_cell_length_c   23.700
_cell_angle_alpha   94.615
_cell_angle_beta   94.615
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   342.462
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.166  0.166  0.331  1.0
  Ba  Ba1  1  0.834  0.834  0.669  1.0
  Tl  Tl2  1  0.725  0.725  0.450  1.0
  Tl  Tl3  1  0.275  0.275  0.550  1.0
  Zn  Zn4  1  0.073  0.073  0.145  1.0
  Zn  Zn5  1  0.927  0.927  0.855  1.0
  Zn  Zn6  1  0.000  0.000  0.000  1.0
  W  W7  1  0.547  0.547  0.094  1.0
  W  W8  1  0.393  0.393  0.787  1.0
  W  W9  1  0.607  0.607  0.213  1.0
  W  W10  1  0.453  0.453  0.906  1.0
  O  O11  1  0.382  0.882  0.763  1.0
  O  O12  1  0.528  0.028  0.057  1.0
  O  O13  1  0.227  0.227  0.455  1.0
  O  O14  1  0.972  0.472  0.943  1.0
  O  O15  1  0.773  0.773  0.545  1.0
  O  O16  1  0.118  0.618  0.237  1.0
  O  O17  1  0.618  0.118  0.237  1.0
  O  O18  1  0.322  0.322  0.643  1.0
  O  O19  1  0.882  0.382  0.763  1.0
  O  O20  1  0.028  0.528  0.057  1.0
  O  O21  1  0.472  0.972  0.943  1.0
  O  O22  1  0.678  0.678  0.357  1.0
[/CIF]
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