The material described by Nb3CuCl9Tl crystallizes in the triclinic P-1 space group. The structure consists of two 7440-28-0 atoms inside a Nb3CuCl9 framework. In the Nb3CuCl9 framework, there are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Cl(1), one Cl(5), one Cl(6), one Cl(8), and one Cl(9) atom to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(2)Cl5 square pyramids, corners with two equivalent Nb(3)Cl5 square pyramids, and corners with two equivalent Cu(1)Cl4 tetrahedra. In the second Nb site, Nb(2) is bonded to one Cl(3), one Cl(4), one Cl(5), one Cl(7), and one Cl(8) atom to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(1)Cl5 square pyramids, corners with two equivalent Nb(3)Cl5 square pyramids, and  a cornercorner with one Cu(1)Cl4 tetrahedra. In the third Nb site, Nb(3) is bonded to one Cl(1), one Cl(2), one Cl(3), one Cl(4), and one Cl(9) atom to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(1)Cl5 square pyramids, corners with two equivalent Nb(2)Cl5 square pyramids, and  a cornercorner with one Cu(1)Cl4 tetrahedra. Cu(1) is bonded to one Cl(2), one Cl(7), and two equivalent Cl(6) atoms to form CuCl4 tetrahedra that share  a cornercorner with one Nb(2)Cl5 square pyramid,  a cornercorner with one Nb(3)Cl5 square pyramid, corners with two equivalent Nb(1)Cl5 square pyramids, and  an edgeedge with one Cu(1)Cl4 tetrahedra. There are nine inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(3) atom. In the second Cl site, Cl(2) is bonded in a bent 120 degrees geometry to one Nb(3) and one Cu(1) atom. In the third Cl site, Cl(3) is bonded in a 2-coordinate geometry to one Nb(2) and one Nb(3) atom. In the fourth Cl site, Cl(4) is bonded in a 2-coordinate geometry to one Nb(2) and one Nb(3) atom. In the fifth Cl site, Cl(5) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the sixth Cl site, Cl(6) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Cu(1) atoms. In the seventh Cl site, Cl(7) is bonded in a bent 120 degrees geometry to one Nb(2) and one Cu(1) atom. In the eighth Cl site, Cl(8) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the ninth Cl site, Cl(9) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(3) atom. is represented by the CIF card [CIF]
data_Nb3TlCuCl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.379
_cell_length_b   9.404
_cell_length_c   9.386
_cell_angle_alpha   119.465
_cell_angle_beta   96.116
_cell_angle_gamma   105.219
_symmetry_Int_Tables_number   1
_cell_volume   667.548
_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  0.858  0.980  0.799  1.0
  Nb  Nb1  1  0.142  0.020  0.201  1.0
  Nb  Nb2  1  0.133  0.893  0.843  1.0
  Nb  Nb3  1  0.867  0.107  0.157  1.0
  Nb  Nb4  1  0.860  0.750  0.927  1.0
  Nb  Nb5  1  0.140  0.250  0.073  1.0
  Tl  Tl6  1  0.340  0.482  0.767  1.0
  Tl  Tl7  1  0.660  0.518  0.233  1.0
  Cu  Cu8  1  0.380  0.810  0.450  1.0
  Cu  Cu9  1  0.620  0.190  0.550  1.0
  Cl  Cl10  1  0.669  0.679  0.675  1.0
  Cl  Cl11  1  0.331  0.321  0.325  1.0
  Cl  Cl12  1  0.670  0.427  0.828  1.0
  Cl  Cl13  1  0.330  0.573  0.172  1.0
  Cl  Cl14  1  0.677  0.830  0.099  1.0
  Cl  Cl15  1  0.323  0.170  0.901  1.0
  Cl  Cl16  1  0.994  0.581  0.733  1.0
  Cl  Cl17  1  0.006  0.419  0.267  1.0
  Cl  Cl18  1  0.989  0.849  0.578  1.0
  Cl  Cl19  1  0.011  0.151  0.422  1.0
  Cl  Cl20  1  0.668  0.948  0.538  1.0
  Cl  Cl21  1  0.332  0.052  0.462  1.0
  Cl  Cl22  1  0.304  0.754  0.647  1.0
  Cl  Cl23  1  0.696  0.246  0.353  1.0
  Cl  Cl24  1  0.677  0.100  0.947  1.0
  Cl  Cl25  1  0.323  0.900  0.053  1.0
  Cl  Cl26  1  0.999  0.270  0.849  1.0
  Cl  Cl27  1  0.001  0.730  0.151  1.0
[/CIF]
.
The material described by Nb3CuCl9Tl crystallizes in the triclinic P-1 space group. The structure consists of two 7440-28-0 atoms inside a Nb3CuCl9 framework. In the Nb3CuCl9 framework, there are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Cl(1), one Cl(5), one Cl(6), one Cl(8), and one Cl(9) atom to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(2)Cl5 square pyramids, corners with two equivalent Nb(3)Cl5 square pyramids, and corners with two equivalent Cu(1)Cl4 tetrahedra. In the second Nb site, Nb(2) is bonded to one Cl(3), one Cl(4), one Cl(5), one Cl(7), and one Cl(8) atom to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(1)Cl5 square pyramids, corners with two equivalent Nb(3)Cl5 square pyramids, and  a cornercorner with one Cu(1)Cl4 tetrahedra. In the third Nb site, Nb(3) is bonded to one Cl(1), one Cl(2), one Cl(3), one Cl(4), and one Cl(9) atom to form distorted NbCl5 square pyramids that share corners with two equivalent Nb(1)Cl5 square pyramids, corners with two equivalent Nb(2)Cl5 square pyramids, and  a cornercorner with one Cu(1)Cl4 tetrahedra. Cu(1) is bonded to one Cl(2), one Cl(7), and two equivalent Cl(6) atoms to form CuCl4 tetrahedra that share  a cornercorner with one Nb(2)Cl5 square pyramid,  a cornercorner with one Nb(3)Cl5 square pyramid, corners with two equivalent Nb(1)Cl5 square pyramids, and  an edgeedge with one Cu(1)Cl4 tetrahedra. There are nine inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(3) atom. In the second Cl site, Cl(2) is bonded in a bent 120 degrees geometry to one Nb(3) and one Cu(1) atom. In the third Cl site, Cl(3) is bonded in a 2-coordinate geometry to one Nb(2) and one Nb(3) atom. In the fourth Cl site, Cl(4) is bonded in a 2-coordinate geometry to one Nb(2) and one Nb(3) atom. In the fifth Cl site, Cl(5) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the sixth Cl site, Cl(6) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Cu(1) atoms. In the seventh Cl site, Cl(7) is bonded in a bent 120 degrees geometry to one Nb(2) and one Cu(1) atom. In the eighth Cl site, Cl(8) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the ninth Cl site, Cl(9) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(3) atom. is represented by the CIF card [CIF]
data_Nb3TlCuCl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.379
_cell_length_b   9.404
_cell_length_c   9.386
_cell_angle_alpha   119.465
_cell_angle_beta   96.116
_cell_angle_gamma   105.219
_symmetry_Int_Tables_number   1
_cell_volume   667.548
_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  0.858  0.980  0.799  1.0
  Nb  Nb1  1  0.142  0.020  0.201  1.0
  Nb  Nb2  1  0.133  0.893  0.843  1.0
  Nb  Nb3  1  0.867  0.107  0.157  1.0
  Nb  Nb4  1  0.860  0.750  0.927  1.0
  Nb  Nb5  1  0.140  0.250  0.073  1.0
  Tl  Tl6  1  0.340  0.482  0.767  1.0
  Tl  Tl7  1  0.660  0.518  0.233  1.0
  Cu  Cu8  1  0.380  0.810  0.450  1.0
  Cu  Cu9  1  0.620  0.190  0.550  1.0
  Cl  Cl10  1  0.669  0.679  0.675  1.0
  Cl  Cl11  1  0.331  0.321  0.325  1.0
  Cl  Cl12  1  0.670  0.427  0.828  1.0
  Cl  Cl13  1  0.330  0.573  0.172  1.0
  Cl  Cl14  1  0.677  0.830  0.099  1.0
  Cl  Cl15  1  0.323  0.170  0.901  1.0
  Cl  Cl16  1  0.994  0.581  0.733  1.0
  Cl  Cl17  1  0.006  0.419  0.267  1.0
  Cl  Cl18  1  0.989  0.849  0.578  1.0
  Cl  Cl19  1  0.011  0.151  0.422  1.0
  Cl  Cl20  1  0.668  0.948  0.538  1.0
  Cl  Cl21  1  0.332  0.052  0.462  1.0
  Cl  Cl22  1  0.304  0.754  0.647  1.0
  Cl  Cl23  1  0.696  0.246  0.353  1.0
  Cl  Cl24  1  0.677  0.100  0.947  1.0
  Cl  Cl25  1  0.323  0.900  0.053  1.0
  Cl  Cl26  1  0.999  0.270  0.849  1.0
  Cl  Cl27  1  0.001  0.730  0.151  1.0
[/CIF]
.