The compound described by Nb12Br17F13 crystallizes in the triclinic P1 space group. There are twelve inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one Br(14), one Br(17), one Br(4), one F(2), and one F(6) atom. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Br(13), one Br(15), one Br(5), one F(1), and one F(2) atom. In the third Nb site, Nb(3) is bonded in a 3-coordinate geometry to one Br(16), one Br(6), one F(1), one F(13), and one F(6) atom. In the fourth Nb site, Nb(4) is bonded in a 5-coordinate geometry to one Br(17), one Br(7), one Br(8), one F(3), and one F(4) atom. In the fifth Nb site, Nb(5) is bonded in a 5-coordinate geometry to one Br(11), one Br(15), one Br(9), one F(3), and one F(5) atom. In the sixth Nb site, Nb(6) is bonded in a 2-coordinate geometry to one Br(10), one Br(12), one Br(16), one F(4), and one F(5) atom. In the seventh Nb site, Nb(7) is bonded in a 5-coordinate geometry to one Br(2), one Br(7), one Br(9), one F(8), and one F(9) atom. In the eighth Nb site, Nb(8) is bonded in a 5-coordinate geometry to one Br(10), one Br(3), one Br(8), one F(10), and one F(8) atom. In the ninth Nb site, Nb(9) is bonded in a 5-coordinate geometry to one Br(1), one Br(11), one Br(12), one F(10), and one F(9) atom. In the tenth Nb site, Nb(10) is bonded in a 5-coordinate geometry to one Br(13), one Br(2), one Br(4), one F(12), and one F(7) atom. In the eleventh Nb site, Nb(11) is bonded in a 5-coordinate geometry to one Br(14), one Br(3), one Br(6), one F(11), and one F(12) atom. In the twelfth Nb site, Nb(12) is bonded in a 3-coordinate geometry to one Br(1), one Br(5), one F(11), one F(13), and one F(7) atom. There are seventeen inequivalent Br sites. In the first Br site, Br(1) is bonded in a bent 120 degrees geometry to one Nb(12) and one Nb(9) atom. In the second Br site, Br(2) is bonded in a bent 120 degrees geometry to one Nb(10) and one Nb(7) atom. In the third Br site, Br(3) is bonded in a bent 120 degrees geometry to one Nb(11) and one Nb(8) atom. In the fourth Br site, Br(4) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(10) atom. In the fifth Br site, Br(5) is bonded in a 2-coordinate geometry to one Nb(12) and one Nb(2) atom. In the sixth Br site, Br(6) is bonded in a 2-coordinate geometry to one Nb(11) and one Nb(3) atom. In the seventh Br site, Br(7) is bonded in a 2-coordinate geometry to one Nb(4) and one Nb(7) atom. In the eighth Br site, Br(8) is bonded in a 2-coordinate geometry to one Nb(4) and one Nb(8) atom. In the ninth Br site, Br(9) is bonded in a 2-coordinate geometry to one Nb(5) and one Nb(7) atom. In the tenth Br site, Br(10) is bonded in a 2-coordinate geometry to one Nb(6) and one Nb(8) atom. In the eleventh Br site, Br(11) is bonded in a 2-coordinate geometry to one Nb(5) and one Nb(9) atom. In the twelfth Br site, Br(12) is bonded in a 2-coordinate geometry to one Nb(6) and one Nb(9) atom. In the thirteenth Br site, Br(13) is bonded in a 2-coordinate geometry to one Nb(10) and one Nb(2) atom. In the fourteenth Br site, Br(14) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(11) atom. In the fifteenth Br site, Br(15) is bonded in a bent 120 degrees geometry to one Nb(2) and one Nb(5) atom. In the sixteenth Br site, Br(16) is bonded in a bent 120 degrees geometry to one Nb(3) and one Nb(6) atom. In the seventeenth Br site, Br(17) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(4) atom. There are thirteen inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Nb(2) and one Nb(3) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Nb(1) and one Nb(2) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Nb(4) and one Nb(5) atom. In the fourth F site, F(4) is bonded in an L-shaped geometry to one Nb(4) and one Nb(6) atom. In the fifth F site, F(5) is bonded in an L-shaped geometry to one Nb(5) and one Nb(6) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one Nb(1) and one Nb(3) atom. In the seventh F site, F(7) is bonded in an L-shaped geometry to one Nb(10) and one Nb(12) atom. In the eighth F site, F(8) is bonded in an L-shaped geometry to one Nb(7) and one Nb(8) atom. In the ninth F site, F(9) is bonded in an L-shaped geometry to one Nb(7) and one Nb(9) atom. In the tenth F site, F(10) is bonded in an L-shaped geometry to one Nb(8) and one Nb(9) atom. In the eleventh F site, F(11) is bonded in an L-shaped geometry to one Nb(11) and one Nb(12) atom. In the twelfth F site, F(12) is bonded in an L-shaped geometry to one Nb(10) and one Nb(11) atom. In the thirteenth F site, F(13) is bonded in an L-shaped geometry to one Nb(12) and one Nb(3) atom. is represented by the CIF file [CIF]
data_Nb12Br17F13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.766
_cell_length_b   9.847
_cell_length_c   13.179
_cell_angle_alpha   90.424
_cell_angle_beta   111.032
_cell_angle_gamma   119.949
_symmetry_Int_Tables_number   1
_cell_volume   997.362
_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
  Nb  Nb0  1  0.882  0.880  0.102  1.0
  Nb  Nb1  1  0.216  0.998  0.101  1.0
  Nb  Nb2  1  0.095  0.209  0.100  1.0
  Nb  Nb3  1  0.901  0.616  0.398  1.0
  Nb  Nb4  1  0.783  0.284  0.399  1.0
  Nb  Nb5  1  0.116  0.498  0.397  1.0
  Nb  Nb6  1  0.884  0.502  0.601  1.0
  Nb  Nb7  1  0.218  0.716  0.600  1.0
  Nb  Nb8  1  0.100  0.385  0.601  1.0
  Nb  Nb9  1  0.901  0.783  0.899  1.0
  Nb  Nb10  1  0.777  0.992  0.900  1.0
  Nb  Nb11  1  0.112  0.115  0.902  1.0
  Br  Br12  1  0.255  0.269  0.760  1.0
  Br  Br13  1  0.748  0.500  0.750  1.0
  Br  Br14  1  0.498  0.995  0.751  1.0
  Br  Br15  1  0.731  0.583  0.001  1.0
  Br  Br16  1  0.416  0.155  0.002  1.0
  Br  Br17  1  0.856  0.268  0.997  1.0
  Br  Br18  1  0.730  0.646  0.500  1.0
  Br  Br19  1  0.146  0.914  0.500  1.0
  Br  Br20  1  0.584  0.232  0.501  1.0
  Br  Br21  1  0.416  0.768  0.497  1.0
  Br  Br22  1  0.856  0.087  0.501  1.0
  Br  Br23  1  0.271  0.355  0.499  1.0
  Br  Br24  1  0.148  0.731  0.998  1.0
  Br  Br25  1  0.582  0.851  0.003  1.0
  Br  Br26  1  0.501  0.002  0.250  1.0
  Br  Br27  1  0.250  0.497  0.244  1.0
  Br  Br28  1  0.749  0.748  0.252  1.0
  F  F29  1  0.315  0.215  0.206  1.0
  F  F30  1  0.105  0.889  0.210  1.0
  F  F31  1  0.683  0.398  0.291  1.0
  F  F32  1  0.009  0.608  0.290  1.0
  F  F33  1  0.895  0.284  0.290  1.0
  F  F34  1  0.989  0.100  0.209  1.0
  F  F35  1  0.012  0.903  0.792  1.0
  F  F36  1  0.105  0.716  0.708  1.0
  F  F37  1  0.989  0.392  0.708  1.0
  F  F38  1  0.318  0.603  0.707  1.0
  F  F39  1  0.893  0.110  0.795  1.0
  F  F40  1  0.682  0.780  0.791  1.0
  F  F41  1  0.219  0.340  0.001  1.0
[/CIF]
.
The compound described by Nb12Br17F13 crystallizes in the triclinic P1 space group. There are twelve inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one Br(14), one Br(17), one Br(4), one F(2), and one F(6) atom. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Br(13), one Br(15), one Br(5), one F(1), and one F(2) atom. In the third Nb site, Nb(3) is bonded in a 3-coordinate geometry to one Br(16), one Br(6), one F(1), one F(13), and one F(6) atom. In the fourth Nb site, Nb(4) is bonded in a 5-coordinate geometry to one Br(17), one Br(7), one Br(8), one F(3), and one F(4) atom. In the fifth Nb site, Nb(5) is bonded in a 5-coordinate geometry to one Br(11), one Br(15), one Br(9), one F(3), and one F(5) atom. In the sixth Nb site, Nb(6) is bonded in a 2-coordinate geometry to one Br(10), one Br(12), one Br(16), one F(4), and one F(5) atom. In the seventh Nb site, Nb(7) is bonded in a 5-coordinate geometry to one Br(2), one Br(7), one Br(9), one F(8), and one F(9) atom. In the eighth Nb site, Nb(8) is bonded in a 5-coordinate geometry to one Br(10), one Br(3), one Br(8), one F(10), and one F(8) atom. In the ninth Nb site, Nb(9) is bonded in a 5-coordinate geometry to one Br(1), one Br(11), one Br(12), one F(10), and one F(9) atom. In the tenth Nb site, Nb(10) is bonded in a 5-coordinate geometry to one Br(13), one Br(2), one Br(4), one F(12), and one F(7) atom. In the eleventh Nb site, Nb(11) is bonded in a 5-coordinate geometry to one Br(14), one Br(3), one Br(6), one F(11), and one F(12) atom. In the twelfth Nb site, Nb(12) is bonded in a 3-coordinate geometry to one Br(1), one Br(5), one F(11), one F(13), and one F(7) atom. There are seventeen inequivalent Br sites. In the first Br site, Br(1) is bonded in a bent 120 degrees geometry to one Nb(12) and one Nb(9) atom. In the second Br site, Br(2) is bonded in a bent 120 degrees geometry to one Nb(10) and one Nb(7) atom. In the third Br site, Br(3) is bonded in a bent 120 degrees geometry to one Nb(11) and one Nb(8) atom. In the fourth Br site, Br(4) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(10) atom. In the fifth Br site, Br(5) is bonded in a 2-coordinate geometry to one Nb(12) and one Nb(2) atom. In the sixth Br site, Br(6) is bonded in a 2-coordinate geometry to one Nb(11) and one Nb(3) atom. In the seventh Br site, Br(7) is bonded in a 2-coordinate geometry to one Nb(4) and one Nb(7) atom. In the eighth Br site, Br(8) is bonded in a 2-coordinate geometry to one Nb(4) and one Nb(8) atom. In the ninth Br site, Br(9) is bonded in a 2-coordinate geometry to one Nb(5) and one Nb(7) atom. In the tenth Br site, Br(10) is bonded in a 2-coordinate geometry to one Nb(6) and one Nb(8) atom. In the eleventh Br site, Br(11) is bonded in a 2-coordinate geometry to one Nb(5) and one Nb(9) atom. In the twelfth Br site, Br(12) is bonded in a 2-coordinate geometry to one Nb(6) and one Nb(9) atom. In the thirteenth Br site, Br(13) is bonded in a 2-coordinate geometry to one Nb(10) and one Nb(2) atom. In the fourteenth Br site, Br(14) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(11) atom. In the fifteenth Br site, Br(15) is bonded in a bent 120 degrees geometry to one Nb(2) and one Nb(5) atom. In the sixteenth Br site, Br(16) is bonded in a bent 120 degrees geometry to one Nb(3) and one Nb(6) atom. In the seventeenth Br site, Br(17) is bonded in a bent 120 degrees geometry to one Nb(1) and one Nb(4) atom. There are thirteen inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Nb(2) and one Nb(3) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Nb(1) and one Nb(2) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Nb(4) and one Nb(5) atom. In the fourth F site, F(4) is bonded in an L-shaped geometry to one Nb(4) and one Nb(6) atom. In the fifth F site, F(5) is bonded in an L-shaped geometry to one Nb(5) and one Nb(6) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one Nb(1) and one Nb(3) atom. In the seventh F site, F(7) is bonded in an L-shaped geometry to one Nb(10) and one Nb(12) atom. In the eighth F site, F(8) is bonded in an L-shaped geometry to one Nb(7) and one Nb(8) atom. In the ninth F site, F(9) is bonded in an L-shaped geometry to one Nb(7) and one Nb(9) atom. In the tenth F site, F(10) is bonded in an L-shaped geometry to one Nb(8) and one Nb(9) atom. In the eleventh F site, F(11) is bonded in an L-shaped geometry to one Nb(11) and one Nb(12) atom. In the twelfth F site, F(12) is bonded in an L-shaped geometry to one Nb(10) and one Nb(11) atom. In the thirteenth F site, F(13) is bonded in an L-shaped geometry to one Nb(12) and one Nb(3) atom. is represented by the CIF file [CIF]
data_Nb12Br17F13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.766
_cell_length_b   9.847
_cell_length_c   13.179
_cell_angle_alpha   90.424
_cell_angle_beta   111.032
_cell_angle_gamma   119.949
_symmetry_Int_Tables_number   1
_cell_volume   997.362
_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
  Nb  Nb0  1  0.882  0.880  0.102  1.0
  Nb  Nb1  1  0.216  0.998  0.101  1.0
  Nb  Nb2  1  0.095  0.209  0.100  1.0
  Nb  Nb3  1  0.901  0.616  0.398  1.0
  Nb  Nb4  1  0.783  0.284  0.399  1.0
  Nb  Nb5  1  0.116  0.498  0.397  1.0
  Nb  Nb6  1  0.884  0.502  0.601  1.0
  Nb  Nb7  1  0.218  0.716  0.600  1.0
  Nb  Nb8  1  0.100  0.385  0.601  1.0
  Nb  Nb9  1  0.901  0.783  0.899  1.0
  Nb  Nb10  1  0.777  0.992  0.900  1.0
  Nb  Nb11  1  0.112  0.115  0.902  1.0
  Br  Br12  1  0.255  0.269  0.760  1.0
  Br  Br13  1  0.748  0.500  0.750  1.0
  Br  Br14  1  0.498  0.995  0.751  1.0
  Br  Br15  1  0.731  0.583  0.001  1.0
  Br  Br16  1  0.416  0.155  0.002  1.0
  Br  Br17  1  0.856  0.268  0.997  1.0
  Br  Br18  1  0.730  0.646  0.500  1.0
  Br  Br19  1  0.146  0.914  0.500  1.0
  Br  Br20  1  0.584  0.232  0.501  1.0
  Br  Br21  1  0.416  0.768  0.497  1.0
  Br  Br22  1  0.856  0.087  0.501  1.0
  Br  Br23  1  0.271  0.355  0.499  1.0
  Br  Br24  1  0.148  0.731  0.998  1.0
  Br  Br25  1  0.582  0.851  0.003  1.0
  Br  Br26  1  0.501  0.002  0.250  1.0
  Br  Br27  1  0.250  0.497  0.244  1.0
  Br  Br28  1  0.749  0.748  0.252  1.0
  F  F29  1  0.315  0.215  0.206  1.0
  F  F30  1  0.105  0.889  0.210  1.0
  F  F31  1  0.683  0.398  0.291  1.0
  F  F32  1  0.009  0.608  0.290  1.0
  F  F33  1  0.895  0.284  0.290  1.0
  F  F34  1  0.989  0.100  0.209  1.0
  F  F35  1  0.012  0.903  0.792  1.0
  F  F36  1  0.105  0.716  0.708  1.0
  F  F37  1  0.989  0.392  0.708  1.0
  F  F38  1  0.318  0.603  0.707  1.0
  F  F39  1  0.893  0.110  0.795  1.0
  F  F40  1  0.682  0.780  0.791  1.0
  F  F41  1  0.219  0.340  0.001  1.0
[/CIF]
.