The material described by Nb3Tl2Cl9 crystallizes in the monoclinic C2/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Cl(4), two equivalent Cl(3), and two equivalent Cl(6) atoms to form corner-sharing NbCl5 square pyramids. In the second Nb site, Nb(2) is bonded to one Cl(1), one Cl(2), one Cl(3), one Cl(5), and one Cl(6) atom to form distorted corner-sharing NbCl5 square pyramids. Tl(1) is bonded in a 4-coordinate geometry to one Cl(4) and three equivalent Cl(2) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(5) is bonded in a 2-coordinate geometry to two equivalent Nb(2) atoms. In the second Cl site, Cl(6) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the third Cl site, Cl(1) is bonded in a 2-coordinate geometry to two equivalent Nb(2) atoms. In the fourth Cl site, Cl(2) is bonded in a 4-coordinate geometry to one Nb(2) and three equivalent Tl(1) atoms. In the fifth Cl site, Cl(3) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the sixth Cl site, Cl(4) is bonded in a trigonal planar geometry to one Nb(1) and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_Nb3Tl2Cl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.811
_cell_length_b   9.811
_cell_length_c   9.604
_cell_angle_alpha   76.752
_cell_angle_beta   76.752
_cell_angle_gamma   116.153
_symmetry_Int_Tables_number   1
_cell_volume   747.839
_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
  Nb  Nb0  1  0.615  0.615  0.132  1.0
  Nb  Nb1  1  0.385  0.385  0.868  1.0
  Nb  Nb2  1  0.454  0.278  0.142  1.0
  Nb  Nb3  1  0.546  0.722  0.858  1.0
  Nb  Nb4  1  0.722  0.546  0.858  1.0
  Nb  Nb5  1  0.278  0.454  0.142  1.0
  Tl  Tl6  1  0.732  0.052  0.327  1.0
  Tl  Tl7  1  0.268  0.948  0.673  1.0
  Tl  Tl8  1  0.948  0.268  0.673  1.0
  Tl  Tl9  1  0.052  0.732  0.327  1.0
  Cl  Cl10  1  0.708  0.292  0.000  1.0
  Cl  Cl11  1  0.292  0.708  0.000  1.0
  Cl  Cl12  1  0.394  0.995  0.324  1.0
  Cl  Cl13  1  0.606  0.005  0.676  1.0
  Cl  Cl14  1  0.005  0.606  0.676  1.0
  Cl  Cl15  1  0.995  0.394  0.324  1.0
  Cl  Cl16  1  0.311  0.102  0.012  1.0
  Cl  Cl17  1  0.689  0.898  0.988  1.0
  Cl  Cl18  1  0.898  0.689  0.988  1.0
  Cl  Cl19  1  0.102  0.311  0.012  1.0
  Cl  Cl20  1  0.760  0.760  0.295  1.0
  Cl  Cl21  1  0.240  0.240  0.705  1.0
  Cl  Cl22  1  0.819  0.819  0.665  1.0
  Cl  Cl23  1  0.181  0.181  0.335  1.0
  Cl  Cl24  1  0.582  0.373  0.321  1.0
  Cl  Cl25  1  0.418  0.627  0.679  1.0
  Cl  Cl26  1  0.627  0.418  0.679  1.0
  Cl  Cl27  1  0.373  0.582  0.321  1.0
[/CIF]
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The material described by Nb3Tl2Cl9 crystallizes in the monoclinic C2/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Cl(4), two equivalent Cl(3), and two equivalent Cl(6) atoms to form corner-sharing NbCl5 square pyramids. In the second Nb site, Nb(2) is bonded to one Cl(1), one Cl(2), one Cl(3), one Cl(5), and one Cl(6) atom to form distorted corner-sharing NbCl5 square pyramids. Tl(1) is bonded in a 4-coordinate geometry to one Cl(4) and three equivalent Cl(2) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(5) is bonded in a 2-coordinate geometry to two equivalent Nb(2) atoms. In the second Cl site, Cl(6) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the third Cl site, Cl(1) is bonded in a 2-coordinate geometry to two equivalent Nb(2) atoms. In the fourth Cl site, Cl(2) is bonded in a 4-coordinate geometry to one Nb(2) and three equivalent Tl(1) atoms. In the fifth Cl site, Cl(3) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the sixth Cl site, Cl(4) is bonded in a trigonal planar geometry to one Nb(1) and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_Nb3Tl2Cl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.811
_cell_length_b   9.811
_cell_length_c   9.604
_cell_angle_alpha   76.752
_cell_angle_beta   76.752
_cell_angle_gamma   116.153
_symmetry_Int_Tables_number   1
_cell_volume   747.839
_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
  Nb  Nb0  1  0.615  0.615  0.132  1.0
  Nb  Nb1  1  0.385  0.385  0.868  1.0
  Nb  Nb2  1  0.454  0.278  0.142  1.0
  Nb  Nb3  1  0.546  0.722  0.858  1.0
  Nb  Nb4  1  0.722  0.546  0.858  1.0
  Nb  Nb5  1  0.278  0.454  0.142  1.0
  Tl  Tl6  1  0.732  0.052  0.327  1.0
  Tl  Tl7  1  0.268  0.948  0.673  1.0
  Tl  Tl8  1  0.948  0.268  0.673  1.0
  Tl  Tl9  1  0.052  0.732  0.327  1.0
  Cl  Cl10  1  0.708  0.292  0.000  1.0
  Cl  Cl11  1  0.292  0.708  0.000  1.0
  Cl  Cl12  1  0.394  0.995  0.324  1.0
  Cl  Cl13  1  0.606  0.005  0.676  1.0
  Cl  Cl14  1  0.005  0.606  0.676  1.0
  Cl  Cl15  1  0.995  0.394  0.324  1.0
  Cl  Cl16  1  0.311  0.102  0.012  1.0
  Cl  Cl17  1  0.689  0.898  0.988  1.0
  Cl  Cl18  1  0.898  0.689  0.988  1.0
  Cl  Cl19  1  0.102  0.311  0.012  1.0
  Cl  Cl20  1  0.760  0.760  0.295  1.0
  Cl  Cl21  1  0.240  0.240  0.705  1.0
  Cl  Cl22  1  0.819  0.819  0.665  1.0
  Cl  Cl23  1  0.181  0.181  0.335  1.0
  Cl  Cl24  1  0.582  0.373  0.321  1.0
  Cl  Cl25  1  0.418  0.627  0.679  1.0
  Cl  Cl26  1  0.627  0.418  0.679  1.0
  Cl  Cl27  1  0.373  0.582  0.321  1.0
[/CIF]
.