The crystal structure described by Nb3(CuTe3)2 is alpha Pu-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to one Cu(1), one Cu(2), one Te(2), one Te(4), one Te(5), one Te(6), and two equivalent Te(1) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(2), one Te(1), one Te(2), one Te(4), one Te(5), and one Te(6) atom. In the third Nb site, Nb(3) is bonded in a 7-coordinate geometry to one Cu(2), one Te(1), one Te(2), two equivalent Te(3), and two equivalent Te(6) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 8-coordinate geometry to one Nb(1), one Nb(2), one Cu(1), one Te(2), two equivalent Te(4), and two equivalent Te(5) atoms. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to one Nb(1), one Nb(2), one Nb(3), one Te(1), one Te(3), one Te(4), and one Te(6) atom. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to one Nb(2), one Nb(3), two equivalent Nb(1), and one Cu(2) atom. In the second Te site, Te(2) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Nb(3), and one Cu(1) atom. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to two equivalent Nb(3) and one Cu(2) atom. In the fourth Te site, Te(4) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Cu(2), and two equivalent Cu(1) atoms. In the fifth Te site, Te(5) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), and two equivalent Cu(1) atoms. In the sixth Te site, Te(6) is bonded in a 5-coordinate geometry to one Nb(1), one Nb(2), two equivalent Nb(3), and one Cu(2) atom. is represented by the CIF file [CIF]
data_Nb3(CuTe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.996
_cell_length_b   7.980
_cell_length_c   11.278
_cell_angle_alpha   86.446
_cell_angle_beta   101.569
_cell_angle_gamma   114.711
_symmetry_Int_Tables_number   1
_cell_volume   560.184
_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  0.394  0.017  0.786  1.0
  Nb  Nb1  1  0.627  0.751  0.760  1.0
  Nb  Nb2  1  0.204  0.587  0.096  1.0
  Nb  Nb3  1  0.796  0.413  0.904  1.0
  Nb  Nb4  1  0.373  0.249  0.240  1.0
  Nb  Nb5  1  0.606  0.983  0.214  1.0
  Cu  Cu6  1  0.617  0.894  0.481  1.0
  Cu  Cu7  1  0.827  0.120  0.818  1.0
  Cu  Cu8  1  0.173  0.880  0.182  1.0
  Cu  Cu9  1  0.383  0.106  0.519  1.0
  Te  Te10  1  0.461  0.182  0.026  1.0
  Te  Te11  1  0.556  0.388  0.680  1.0
  Te  Te12  1  0.173  0.425  0.859  1.0
  Te  Te13  1  0.036  0.988  0.343  1.0
  Te  Te14  1  0.713  0.234  0.407  1.0
  Te  Te15  1  0.040  0.797  0.902  1.0
  Te  Te16  1  0.287  0.766  0.593  1.0
  Te  Te17  1  0.960  0.203  0.098  1.0
  Te  Te18  1  0.964  0.012  0.657  1.0
  Te  Te19  1  0.827  0.575  0.141  1.0
  Te  Te20  1  0.444  0.612  0.320  1.0
  Te  Te21  1  0.539  0.818  0.974  1.0
[/CIF]
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The crystal structure described by Nb3(CuTe3)2 is alpha Pu-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to one Cu(1), one Cu(2), one Te(2), one Te(4), one Te(5), one Te(6), and two equivalent Te(1) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one Cu(1), one Cu(2), one Te(1), one Te(2), one Te(4), one Te(5), and one Te(6) atom. In the third Nb site, Nb(3) is bonded in a 7-coordinate geometry to one Cu(2), one Te(1), one Te(2), two equivalent Te(3), and two equivalent Te(6) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 8-coordinate geometry to one Nb(1), one Nb(2), one Cu(1), one Te(2), two equivalent Te(4), and two equivalent Te(5) atoms. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to one Nb(1), one Nb(2), one Nb(3), one Te(1), one Te(3), one Te(4), and one Te(6) atom. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to one Nb(2), one Nb(3), two equivalent Nb(1), and one Cu(2) atom. In the second Te site, Te(2) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Nb(3), and one Cu(1) atom. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to two equivalent Nb(3) and one Cu(2) atom. In the fourth Te site, Te(4) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Cu(2), and two equivalent Cu(1) atoms. In the fifth Te site, Te(5) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), and two equivalent Cu(1) atoms. In the sixth Te site, Te(6) is bonded in a 5-coordinate geometry to one Nb(1), one Nb(2), two equivalent Nb(3), and one Cu(2) atom. is represented by the CIF file [CIF]
data_Nb3(CuTe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.996
_cell_length_b   7.980
_cell_length_c   11.278
_cell_angle_alpha   86.446
_cell_angle_beta   101.569
_cell_angle_gamma   114.711
_symmetry_Int_Tables_number   1
_cell_volume   560.184
_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  0.394  0.017  0.786  1.0
  Nb  Nb1  1  0.627  0.751  0.760  1.0
  Nb  Nb2  1  0.204  0.587  0.096  1.0
  Nb  Nb3  1  0.796  0.413  0.904  1.0
  Nb  Nb4  1  0.373  0.249  0.240  1.0
  Nb  Nb5  1  0.606  0.983  0.214  1.0
  Cu  Cu6  1  0.617  0.894  0.481  1.0
  Cu  Cu7  1  0.827  0.120  0.818  1.0
  Cu  Cu8  1  0.173  0.880  0.182  1.0
  Cu  Cu9  1  0.383  0.106  0.519  1.0
  Te  Te10  1  0.461  0.182  0.026  1.0
  Te  Te11  1  0.556  0.388  0.680  1.0
  Te  Te12  1  0.173  0.425  0.859  1.0
  Te  Te13  1  0.036  0.988  0.343  1.0
  Te  Te14  1  0.713  0.234  0.407  1.0
  Te  Te15  1  0.040  0.797  0.902  1.0
  Te  Te16  1  0.287  0.766  0.593  1.0
  Te  Te17  1  0.960  0.203  0.098  1.0
  Te  Te18  1  0.964  0.012  0.657  1.0
  Te  Te19  1  0.827  0.575  0.141  1.0
  Te  Te20  1  0.444  0.612  0.320  1.0
  Te  Te21  1  0.539  0.818  0.974  1.0
[/CIF]
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