The material structure described by NbCl4F is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one NbCl4F cluster. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Cl(1), one Cl(4), one Cl(7), one Cl(8), one F(1), and one F(2) atom to form corner-sharing NbCl4F2 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Nb site, Nb(2) is bonded to one Cl(2), one Cl(3), one Cl(5), one Cl(6), one F(1), and one F(2) atom to form corner-sharing NbCl4F2 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are eight inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Nb(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Nb(2) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Nb(2) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Nb(1) atom. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Nb(2) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one Nb(2) atom. In the seventh Cl site, Cl(7) is bonded in a single-bond geometry to one Nb(1) atom. In the eighth Cl site, Cl(8) is bonded in a single-bond geometry to one Nb(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the second F site, F(2) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. is represented by the CIF card [CIF]
data_NbCl4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.276
_cell_length_b   9.296
_cell_length_c   10.025
_cell_angle_alpha   77.208
_cell_angle_beta   67.745
_cell_angle_gamma   69.258
_symmetry_Int_Tables_number   1
_cell_volume   664.179
_cell_formula_units_Z   4
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  0.987  0.204  0.728  1.0
  Nb  Nb1  1  0.013  0.796  0.272  1.0
  Nb  Nb2  1  0.758  0.266  0.172  1.0
  Nb  Nb3  1  0.242  0.734  0.828  1.0
  Cl  Cl4  1  0.842  0.460  0.687  1.0
  Cl  Cl5  1  0.158  0.540  0.313  1.0
  Cl  Cl6  1  0.632  0.516  0.098  1.0
  Cl  Cl7  1  0.368  0.484  0.902  1.0
  Cl  Cl8  1  0.645  0.281  0.416  1.0
  Cl  Cl9  1  0.355  0.719  0.584  1.0
  Cl  Cl10  1  0.120  0.147  0.494  1.0
  Cl  Cl11  1  0.880  0.853  0.506  1.0
  Cl  Cl12  1  0.466  0.824  0.836  1.0
  Cl  Cl13  1  0.534  0.176  0.164  1.0
  Cl  Cl14  1  0.039  0.294  0.141  1.0
  Cl  Cl15  1  0.961  0.706  0.859  1.0
  Cl  Cl16  1  0.759  0.759  0.255  1.0
  Cl  Cl17  1  0.241  0.241  0.745  1.0
  Cl  Cl18  1  0.267  0.877  0.225  1.0
  Cl  Cl19  1  0.733  0.123  0.775  1.0
  F  F20  1  0.884  0.217  0.954  1.0
  F  F21  1  0.116  0.783  0.046  1.0
  F  F22  1  0.105  0.972  0.797  1.0
  F  F23  1  0.895  0.028  0.203  1.0
[/CIF]
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The material structure described by NbCl4F is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one NbCl4F cluster. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Cl(1), one Cl(4), one Cl(7), one Cl(8), one F(1), and one F(2) atom to form corner-sharing NbCl4F2 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Nb site, Nb(2) is bonded to one Cl(2), one Cl(3), one Cl(5), one Cl(6), one F(1), and one F(2) atom to form corner-sharing NbCl4F2 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are eight inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Nb(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Nb(2) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Nb(2) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Nb(1) atom. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Nb(2) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one Nb(2) atom. In the seventh Cl site, Cl(7) is bonded in a single-bond geometry to one Nb(1) atom. In the eighth Cl site, Cl(8) is bonded in a single-bond geometry to one Nb(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the second F site, F(2) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. is represented by the CIF card [CIF]
data_NbCl4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.276
_cell_length_b   9.296
_cell_length_c   10.025
_cell_angle_alpha   77.208
_cell_angle_beta   67.745
_cell_angle_gamma   69.258
_symmetry_Int_Tables_number   1
_cell_volume   664.179
_cell_formula_units_Z   4
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  0.987  0.204  0.728  1.0
  Nb  Nb1  1  0.013  0.796  0.272  1.0
  Nb  Nb2  1  0.758  0.266  0.172  1.0
  Nb  Nb3  1  0.242  0.734  0.828  1.0
  Cl  Cl4  1  0.842  0.460  0.687  1.0
  Cl  Cl5  1  0.158  0.540  0.313  1.0
  Cl  Cl6  1  0.632  0.516  0.098  1.0
  Cl  Cl7  1  0.368  0.484  0.902  1.0
  Cl  Cl8  1  0.645  0.281  0.416  1.0
  Cl  Cl9  1  0.355  0.719  0.584  1.0
  Cl  Cl10  1  0.120  0.147  0.494  1.0
  Cl  Cl11  1  0.880  0.853  0.506  1.0
  Cl  Cl12  1  0.466  0.824  0.836  1.0
  Cl  Cl13  1  0.534  0.176  0.164  1.0
  Cl  Cl14  1  0.039  0.294  0.141  1.0
  Cl  Cl15  1  0.961  0.706  0.859  1.0
  Cl  Cl16  1  0.759  0.759  0.255  1.0
  Cl  Cl17  1  0.241  0.241  0.745  1.0
  Cl  Cl18  1  0.267  0.877  0.225  1.0
  Cl  Cl19  1  0.733  0.123  0.775  1.0
  F  F20  1  0.884  0.217  0.954  1.0
  F  F21  1  0.116  0.783  0.046  1.0
  F  F22  1  0.105  0.972  0.797  1.0
  F  F23  1  0.895  0.028  0.203  1.0
[/CIF]
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