The structure described by Tl5Cu14Se10 crystallizes in the monoclinic C2/m space group. There are seven inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(4), one Se(4), and two equivalent Se(3) atoms. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one Se(2) and two equivalent Se(1) atoms. In the third Cu site, Cu(3) is bonded in a distorted trigonal non-coplanar geometry to one Se(3) and two equivalent Se(2) atoms. In the fourth Cu site, Cu(4) is bonded in a 9-coordinate geometry to one Cu(7), two equivalent Cu(1), two equivalent Cu(6), one Se(3), one Se(5), and two equivalent Se(4) atoms. In the fifth Cu site, Cu(5) is bonded in a 2-coordinate geometry to one Se(1) and three equivalent Se(2) atoms. In the sixth Cu site, Cu(6) is bonded to two equivalent Cu(4), one Se(4), and three equivalent Se(5) atoms to form distorted edge-sharing CuCu2Se4 tetrahedra. In the seventh Cu site, Cu(7) is bonded in a 3-coordinate geometry to one Cu(4), one Se(1), and two equivalent Se(4) atoms. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to two equivalent Se(3), two equivalent Se(4), and two equivalent Se(5) atoms. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to two equivalent Se(2) and four equivalent Se(1) atoms. In the third Tl site, Tl(3) is bonded in a 4-coordinate geometry to four equivalent Se(3) atoms. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Cu(5), one Cu(7), two equivalent Cu(2), and four equivalent Tl(2) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one Cu(2), two equivalent Cu(3), three equivalent Cu(5), and two equivalent Tl(2) atoms. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Cu(3), one Cu(4), two equivalent Cu(1), two equivalent Tl(1), and two equivalent Tl(3) atoms. In the fourth Se site, Se(4) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(6), two equivalent Cu(4), two equivalent Cu(7), and two equivalent Tl(1) atoms. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one Cu(4), three equivalent Cu(6), and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_Tl5(Cu7Se5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.418
_cell_length_b   9.418
_cell_length_c   18.454
_cell_angle_alpha   62.600
_cell_angle_beta   62.600
_cell_angle_gamma   24.086
_symmetry_Int_Tables_number   1
_cell_volume   589.504
_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
  Tl  Tl0  1  0.223  0.223  0.821  1.0
  Tl  Tl1  1  0.777  0.777  0.179  1.0
  Tl  Tl2  1  0.887  0.887  0.599  1.0
  Tl  Tl3  1  0.113  0.113  0.401  1.0
  Tl  Tl4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.024  0.024  0.784  1.0
  Cu  Cu6  1  0.090  0.090  0.620  1.0
  Cu  Cu7  1  0.910  0.910  0.380  1.0
  Cu  Cu8  1  0.636  0.636  0.686  1.0
  Cu  Cu9  1  0.364  0.364  0.314  1.0
  Cu  Cu10  1  0.581  0.581  0.128  1.0
  Cu  Cu11  1  0.419  0.419  0.872  1.0
  Cu  Cu12  1  0.696  0.696  0.530  1.0
  Cu  Cu13  1  0.304  0.304  0.470  1.0
  Cu  Cu14  1  0.809  0.809  0.952  1.0
  Cu  Cu15  1  0.191  0.191  0.048  1.0
  Cu  Cu16  1  0.524  0.524  0.282  1.0
  Cu  Cu17  1  0.476  0.476  0.718  1.0
  Cu  Cu18  1  0.976  0.976  0.216  1.0
  Se  Se19  1  0.455  0.455  0.429  1.0
  Se  Se20  1  0.227  0.227  0.617  1.0
  Se  Se21  1  0.430  0.430  0.168  1.0
  Se  Se22  1  0.570  0.570  0.832  1.0
  Se  Se23  1  0.545  0.545  0.571  1.0
  Se  Se24  1  0.885  0.885  0.794  1.0
  Se  Se25  1  0.115  0.115  0.206  1.0
  Se  Se26  1  0.663  0.663  0.981  1.0
  Se  Se27  1  0.337  0.337  0.019  1.0
  Se  Se28  1  0.773  0.773  0.383  1.0
[/CIF]
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The structure described by Tl5Cu14Se10 crystallizes in the monoclinic C2/m space group. There are seven inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(4), one Se(4), and two equivalent Se(3) atoms. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one Se(2) and two equivalent Se(1) atoms. In the third Cu site, Cu(3) is bonded in a distorted trigonal non-coplanar geometry to one Se(3) and two equivalent Se(2) atoms. In the fourth Cu site, Cu(4) is bonded in a 9-coordinate geometry to one Cu(7), two equivalent Cu(1), two equivalent Cu(6), one Se(3), one Se(5), and two equivalent Se(4) atoms. In the fifth Cu site, Cu(5) is bonded in a 2-coordinate geometry to one Se(1) and three equivalent Se(2) atoms. In the sixth Cu site, Cu(6) is bonded to two equivalent Cu(4), one Se(4), and three equivalent Se(5) atoms to form distorted edge-sharing CuCu2Se4 tetrahedra. In the seventh Cu site, Cu(7) is bonded in a 3-coordinate geometry to one Cu(4), one Se(1), and two equivalent Se(4) atoms. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to two equivalent Se(3), two equivalent Se(4), and two equivalent Se(5) atoms. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to two equivalent Se(2) and four equivalent Se(1) atoms. In the third Tl site, Tl(3) is bonded in a 4-coordinate geometry to four equivalent Se(3) atoms. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Cu(5), one Cu(7), two equivalent Cu(2), and four equivalent Tl(2) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one Cu(2), two equivalent Cu(3), three equivalent Cu(5), and two equivalent Tl(2) atoms. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Cu(3), one Cu(4), two equivalent Cu(1), two equivalent Tl(1), and two equivalent Tl(3) atoms. In the fourth Se site, Se(4) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(6), two equivalent Cu(4), two equivalent Cu(7), and two equivalent Tl(1) atoms. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one Cu(4), three equivalent Cu(6), and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_Tl5(Cu7Se5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.418
_cell_length_b   9.418
_cell_length_c   18.454
_cell_angle_alpha   62.600
_cell_angle_beta   62.600
_cell_angle_gamma   24.086
_symmetry_Int_Tables_number   1
_cell_volume   589.504
_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
  Tl  Tl0  1  0.223  0.223  0.821  1.0
  Tl  Tl1  1  0.777  0.777  0.179  1.0
  Tl  Tl2  1  0.887  0.887  0.599  1.0
  Tl  Tl3  1  0.113  0.113  0.401  1.0
  Tl  Tl4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.024  0.024  0.784  1.0
  Cu  Cu6  1  0.090  0.090  0.620  1.0
  Cu  Cu7  1  0.910  0.910  0.380  1.0
  Cu  Cu8  1  0.636  0.636  0.686  1.0
  Cu  Cu9  1  0.364  0.364  0.314  1.0
  Cu  Cu10  1  0.581  0.581  0.128  1.0
  Cu  Cu11  1  0.419  0.419  0.872  1.0
  Cu  Cu12  1  0.696  0.696  0.530  1.0
  Cu  Cu13  1  0.304  0.304  0.470  1.0
  Cu  Cu14  1  0.809  0.809  0.952  1.0
  Cu  Cu15  1  0.191  0.191  0.048  1.0
  Cu  Cu16  1  0.524  0.524  0.282  1.0
  Cu  Cu17  1  0.476  0.476  0.718  1.0
  Cu  Cu18  1  0.976  0.976  0.216  1.0
  Se  Se19  1  0.455  0.455  0.429  1.0
  Se  Se20  1  0.227  0.227  0.617  1.0
  Se  Se21  1  0.430  0.430  0.168  1.0
  Se  Se22  1  0.570  0.570  0.832  1.0
  Se  Se23  1  0.545  0.545  0.571  1.0
  Se  Se24  1  0.885  0.885  0.794  1.0
  Se  Se25  1  0.115  0.115  0.206  1.0
  Se  Se26  1  0.663  0.663  0.981  1.0
  Se  Se27  1  0.337  0.337  0.019  1.0
  Se  Se28  1  0.773  0.773  0.383  1.0
[/CIF]
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