The material structure described by ZrCuTlSe3 crystallizes in the orthorhombic Cmcm space group. Zr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with two equivalent Zr(1)Se6 octahedra, edges with two equivalent Zr(1)Se6 octahedra, and edges with four equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra and edges with four equivalent Zr(1)Se6 octahedra. Tl(1) is bonded in a 6-coordinate geometry to two equivalent Se(2) and four equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to two equivalent Zr(1), one Cu(1), and two equivalent Tl(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Zr(1), two equivalent Cu(1), and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_ZrTlCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.602
_cell_length_b   7.602
_cell_length_c   10.180
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   150.492
_symmetry_Int_Tables_number   1
_cell_volume   289.745
_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
  Zr  Zr0  1  0.000  0.000  0.500  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  Tl  Tl2  1  0.750  0.250  0.250  1.0
  Tl  Tl3  1  0.250  0.750  0.750  1.0
  Cu  Cu4  1  0.535  0.465  0.750  1.0
  Cu  Cu5  1  0.465  0.535  0.250  1.0
  Se  Se6  1  0.375  0.625  0.052  1.0
  Se  Se7  1  0.625  0.375  0.948  1.0
  Se  Se8  1  0.625  0.375  0.552  1.0
  Se  Se9  1  0.375  0.625  0.448  1.0
  Se  Se10  1  0.934  0.066  0.750  1.0
  Se  Se11  1  0.066  0.934  0.250  1.0
[/CIF]
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The material structure described by ZrCuTlSe3 crystallizes in the orthorhombic Cmcm space group. Zr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with two equivalent Zr(1)Se6 octahedra, edges with two equivalent Zr(1)Se6 octahedra, and edges with four equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra and edges with four equivalent Zr(1)Se6 octahedra. Tl(1) is bonded in a 6-coordinate geometry to two equivalent Se(2) and four equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to two equivalent Zr(1), one Cu(1), and two equivalent Tl(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Zr(1), two equivalent Cu(1), and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_ZrTlCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.602
_cell_length_b   7.602
_cell_length_c   10.180
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   150.492
_symmetry_Int_Tables_number   1
_cell_volume   289.745
_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
  Zr  Zr0  1  0.000  0.000  0.500  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  Tl  Tl2  1  0.750  0.250  0.250  1.0
  Tl  Tl3  1  0.250  0.750  0.750  1.0
  Cu  Cu4  1  0.535  0.465  0.750  1.0
  Cu  Cu5  1  0.465  0.535  0.250  1.0
  Se  Se6  1  0.375  0.625  0.052  1.0
  Se  Se7  1  0.625  0.375  0.948  1.0
  Se  Se8  1  0.625  0.375  0.552  1.0
  Se  Se9  1  0.375  0.625  0.448  1.0
  Se  Se10  1  0.934  0.066  0.750  1.0
  Se  Se11  1  0.066  0.934  0.250  1.0
[/CIF]
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