The material structure described by Nb3Tl2Br9 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 Br(6), two equivalent Br(3), and two equivalent Br(5) atoms to form distorted corner-sharing NbBr5 square pyramids. In the second Nb site, Nb(2) is bonded to one Br(1), one Br(2), one Br(3), one Br(4), and one Br(5) atom to form distorted corner-sharing NbBr5 square pyramids. Tl(1) is bonded in a 3-coordinate geometry to one Br(6) and two equivalent Br(4) atoms. There are six inequivalent Br sites. In the first Br site, Br(5) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the second Br site, Br(6) is bonded in a trigonal planar geometry to one Nb(1) and two equivalent Tl(1) atoms. In the third Br site, Br(1) is bonded in a 2-coordinate geometry to two equivalent Nb(2) atoms. In the fourth Br site, Br(2) is bonded in a 2-coordinate geometry to two equivalent Nb(2) atoms. In the fifth Br site, Br(3) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the sixth Br site, Br(4) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3Tl2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.060
_cell_length_b   10.060
_cell_length_c   10.194
_cell_angle_alpha   75.288
_cell_angle_beta   75.288
_cell_angle_gamma   112.393
_symmetry_Int_Tables_number   1
_cell_volume   848.622
_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  0.105  0.105  0.127  1.0
  Nb  Nb1  1  0.895  0.895  0.873  1.0
  Nb  Nb2  1  0.040  0.218  0.862  1.0
  Nb  Nb3  1  0.782  0.960  0.138  1.0
  Nb  Nb4  1  0.960  0.782  0.138  1.0
  Nb  Nb5  1  0.218  0.040  0.862  1.0
  Tl  Tl6  1  0.240  0.553  0.337  1.0
  Tl  Tl7  1  0.447  0.760  0.663  1.0
  Tl  Tl8  1  0.760  0.447  0.663  1.0
  Tl  Tl9  1  0.553  0.240  0.337  1.0
  Br  Br10  1  0.321  0.321  0.662  1.0
  Br  Br11  1  0.679  0.679  0.338  1.0
  Br  Br12  1  0.782  0.218  0.000  1.0
  Br  Br13  1  0.218  0.782  0.000  1.0
  Br  Br14  1  0.079  0.861  0.323  1.0
  Br  Br15  1  0.139  0.921  0.677  1.0
  Br  Br16  1  0.921  0.139  0.677  1.0
  Br  Br17  1  0.861  0.079  0.323  1.0
  Br  Br18  1  0.095  0.515  0.674  1.0
  Br  Br19  1  0.485  0.905  0.326  1.0
  Br  Br20  1  0.905  0.485  0.326  1.0
  Br  Br21  1  0.515  0.095  0.674  1.0
  Br  Br22  1  0.177  0.396  0.986  1.0
  Br  Br23  1  0.604  0.823  0.014  1.0
  Br  Br24  1  0.823  0.604  0.014  1.0
  Br  Br25  1  0.396  0.177  0.986  1.0
  Br  Br26  1  0.249  0.249  0.294  1.0
  Br  Br27  1  0.751  0.751  0.706  1.0
[/CIF]
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The material structure described by Nb3Tl2Br9 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 Br(6), two equivalent Br(3), and two equivalent Br(5) atoms to form distorted corner-sharing NbBr5 square pyramids. In the second Nb site, Nb(2) is bonded to one Br(1), one Br(2), one Br(3), one Br(4), and one Br(5) atom to form distorted corner-sharing NbBr5 square pyramids. Tl(1) is bonded in a 3-coordinate geometry to one Br(6) and two equivalent Br(4) atoms. There are six inequivalent Br sites. In the first Br site, Br(5) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the second Br site, Br(6) is bonded in a trigonal planar geometry to one Nb(1) and two equivalent Tl(1) atoms. In the third Br site, Br(1) is bonded in a 2-coordinate geometry to two equivalent Nb(2) atoms. In the fourth Br site, Br(2) is bonded in a 2-coordinate geometry to two equivalent Nb(2) atoms. In the fifth Br site, Br(3) is bonded in a 2-coordinate geometry to one Nb(1) and one Nb(2) atom. In the sixth Br site, Br(4) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3Tl2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.060
_cell_length_b   10.060
_cell_length_c   10.194
_cell_angle_alpha   75.288
_cell_angle_beta   75.288
_cell_angle_gamma   112.393
_symmetry_Int_Tables_number   1
_cell_volume   848.622
_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  0.105  0.105  0.127  1.0
  Nb  Nb1  1  0.895  0.895  0.873  1.0
  Nb  Nb2  1  0.040  0.218  0.862  1.0
  Nb  Nb3  1  0.782  0.960  0.138  1.0
  Nb  Nb4  1  0.960  0.782  0.138  1.0
  Nb  Nb5  1  0.218  0.040  0.862  1.0
  Tl  Tl6  1  0.240  0.553  0.337  1.0
  Tl  Tl7  1  0.447  0.760  0.663  1.0
  Tl  Tl8  1  0.760  0.447  0.663  1.0
  Tl  Tl9  1  0.553  0.240  0.337  1.0
  Br  Br10  1  0.321  0.321  0.662  1.0
  Br  Br11  1  0.679  0.679  0.338  1.0
  Br  Br12  1  0.782  0.218  0.000  1.0
  Br  Br13  1  0.218  0.782  0.000  1.0
  Br  Br14  1  0.079  0.861  0.323  1.0
  Br  Br15  1  0.139  0.921  0.677  1.0
  Br  Br16  1  0.921  0.139  0.677  1.0
  Br  Br17  1  0.861  0.079  0.323  1.0
  Br  Br18  1  0.095  0.515  0.674  1.0
  Br  Br19  1  0.485  0.905  0.326  1.0
  Br  Br20  1  0.905  0.485  0.326  1.0
  Br  Br21  1  0.515  0.095  0.674  1.0
  Br  Br22  1  0.177  0.396  0.986  1.0
  Br  Br23  1  0.604  0.823  0.014  1.0
  Br  Br24  1  0.823  0.604  0.014  1.0
  Br  Br25  1  0.396  0.177  0.986  1.0
  Br  Br26  1  0.249  0.249  0.294  1.0
  Br  Br27  1  0.751  0.751  0.706  1.0
[/CIF]
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