The compound described by TaCl4F is Indium-like structured and crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two TaCl4F clusters. Ta(1) is bonded to one Cl(1), one Cl(2), one Cl(3), one Cl(4), and two equivalent F(1) atoms to form corner-sharing TaCl4F2 octahedra. The corner-sharing octahedral tilt angles are 10°. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Ta(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Ta(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Ta(1) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Ta(1) atom. F(1) is bonded in a linear geometry to two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_TaCl4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.942
_cell_length_b   9.939
_cell_length_c   9.941
_cell_angle_alpha   99.800
_cell_angle_beta   99.832
_cell_angle_gamma   131.227
_symmetry_Int_Tables_number   1
_cell_volume   672.838
_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
  Ta  Ta0  1  0.982  0.804  0.731  1.0
  Ta  Ta1  1  0.749  0.018  0.822  1.0
  Ta  Ta2  1  0.196  0.927  0.178  1.0
  Ta  Ta3  1  0.073  0.251  0.269  1.0
  Cl  Cl4  1  0.708  0.521  0.736  1.0
  Cl  Cl5  1  0.785  0.972  0.264  1.0
  Cl  Cl6  1  0.479  0.215  0.187  1.0
  Cl  Cl7  1  0.028  0.292  0.813  1.0
  Cl  Cl8  1  0.245  0.351  0.507  1.0
  Cl  Cl9  1  0.262  0.755  0.106  1.0
  Cl  Cl10  1  0.649  0.156  0.894  1.0
  Cl  Cl11  1  0.844  0.738  0.493  1.0
  Cl  Cl12  1  0.577  0.878  0.576  1.0
  Cl  Cl13  1  0.998  0.423  0.301  1.0
  Cl  Cl14  1  0.122  0.697  0.699  1.0
  Cl  Cl15  1  0.303  0.002  0.424  1.0
  Cl  Cl16  1  0.336  0.469  0.212  1.0
  Cl  Cl17  1  0.876  0.664  0.133  1.0
  Cl  Cl18  1  0.531  0.742  0.867  1.0
  Cl  Cl19  1  0.258  0.124  0.788  1.0
  F  F20  1  0.118  0.077  0.205  1.0
  F  F21  1  0.872  0.913  0.795  1.0
  F  F22  1  0.923  0.128  0.041  1.0
  F  F23  1  0.087  0.882  0.959  1.0
[/CIF]
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The compound described by TaCl4F is Indium-like structured and crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two TaCl4F clusters. Ta(1) is bonded to one Cl(1), one Cl(2), one Cl(3), one Cl(4), and two equivalent F(1) atoms to form corner-sharing TaCl4F2 octahedra. The corner-sharing octahedral tilt angles are 10°. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Ta(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Ta(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Ta(1) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Ta(1) atom. F(1) is bonded in a linear geometry to two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_TaCl4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.942
_cell_length_b   9.939
_cell_length_c   9.941
_cell_angle_alpha   99.800
_cell_angle_beta   99.832
_cell_angle_gamma   131.227
_symmetry_Int_Tables_number   1
_cell_volume   672.838
_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
  Ta  Ta0  1  0.982  0.804  0.731  1.0
  Ta  Ta1  1  0.749  0.018  0.822  1.0
  Ta  Ta2  1  0.196  0.927  0.178  1.0
  Ta  Ta3  1  0.073  0.251  0.269  1.0
  Cl  Cl4  1  0.708  0.521  0.736  1.0
  Cl  Cl5  1  0.785  0.972  0.264  1.0
  Cl  Cl6  1  0.479  0.215  0.187  1.0
  Cl  Cl7  1  0.028  0.292  0.813  1.0
  Cl  Cl8  1  0.245  0.351  0.507  1.0
  Cl  Cl9  1  0.262  0.755  0.106  1.0
  Cl  Cl10  1  0.649  0.156  0.894  1.0
  Cl  Cl11  1  0.844  0.738  0.493  1.0
  Cl  Cl12  1  0.577  0.878  0.576  1.0
  Cl  Cl13  1  0.998  0.423  0.301  1.0
  Cl  Cl14  1  0.122  0.697  0.699  1.0
  Cl  Cl15  1  0.303  0.002  0.424  1.0
  Cl  Cl16  1  0.336  0.469  0.212  1.0
  Cl  Cl17  1  0.876  0.664  0.133  1.0
  Cl  Cl18  1  0.531  0.742  0.867  1.0
  Cl  Cl19  1  0.258  0.124  0.788  1.0
  F  F20  1  0.118  0.077  0.205  1.0
  F  F21  1  0.872  0.913  0.795  1.0
  F  F22  1  0.923  0.128  0.041  1.0
  F  F23  1  0.087  0.882  0.959  1.0
[/CIF]
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