The material structure described by TaCl3 is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight TaCl3 clusters. Ta(1) is bonded to one Cl(1) and four equivalent Cl(2) atoms to form corner-sharing TaCl5 square pyramids. There are two 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 an L-shaped geometry to two equivalent Ta(1) atoms. is represented by the CIF file [CIF]
data_TaCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.211
_cell_length_b   14.211
_cell_length_c   14.211
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   2029.272
_cell_formula_units_Z   12
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  0.609  0.609  0.391  1.0
  Ta  Ta1  1  0.391  0.391  0.609  1.0
  Ta  Ta2  1  0.609  0.391  0.609  1.0
  Ta  Ta3  1  0.391  0.609  0.391  1.0
  Ta  Ta4  1  0.391  0.609  0.609  1.0
  Ta  Ta5  1  0.609  0.391  0.391  1.0
  Ta  Ta6  1  0.641  0.641  0.859  1.0
  Ta  Ta7  1  0.859  0.859  0.641  1.0
  Ta  Ta8  1  0.641  0.859  0.641  1.0
  Ta  Ta9  1  0.859  0.641  0.859  1.0
  Ta  Ta10  1  0.859  0.641  0.641  1.0
  Ta  Ta11  1  0.641  0.859  0.859  1.0
  Cl  Cl12  1  0.728  0.728  0.272  1.0
  Cl  Cl13  1  0.272  0.272  0.728  1.0
  Cl  Cl14  1  0.728  0.272  0.728  1.0
  Cl  Cl15  1  0.272  0.728  0.272  1.0
  Cl  Cl16  1  0.272  0.728  0.728  1.0
  Cl  Cl17  1  0.728  0.272  0.272  1.0
  Cl  Cl18  1  0.522  0.522  0.978  1.0
  Cl  Cl19  1  0.978  0.978  0.522  1.0
  Cl  Cl20  1  0.522  0.978  0.522  1.0
  Cl  Cl21  1  0.978  0.522  0.978  1.0
  Cl  Cl22  1  0.978  0.522  0.522  1.0
  Cl  Cl23  1  0.522  0.978  0.978  1.0
  Cl  Cl24  1  0.742  0.259  0.500  1.0
  Cl  Cl25  1  0.259  0.742  0.500  1.0
  Cl  Cl26  1  0.500  0.500  0.742  1.0
  Cl  Cl27  1  0.500  0.500  0.259  1.0
  Cl  Cl28  1  0.259  0.500  0.742  1.0
  Cl  Cl29  1  0.742  0.500  0.259  1.0
  Cl  Cl30  1  0.500  0.742  0.500  1.0
  Cl  Cl31  1  0.500  0.259  0.500  1.0
  Cl  Cl32  1  0.500  0.742  0.259  1.0
  Cl  Cl33  1  0.500  0.259  0.742  1.0
  Cl  Cl34  1  0.742  0.500  0.500  1.0
  Cl  Cl35  1  0.259  0.500  0.500  1.0
  Cl  Cl36  1  0.508  0.991  0.750  1.0
  Cl  Cl37  1  0.991  0.508  0.750  1.0
  Cl  Cl38  1  0.750  0.750  0.508  1.0
  Cl  Cl39  1  0.750  0.750  0.991  1.0
  Cl  Cl40  1  0.991  0.750  0.508  1.0
  Cl  Cl41  1  0.508  0.750  0.991  1.0
  Cl  Cl42  1  0.750  0.508  0.750  1.0
  Cl  Cl43  1  0.750  0.991  0.750  1.0
  Cl  Cl44  1  0.750  0.508  0.991  1.0
  Cl  Cl45  1  0.750  0.991  0.508  1.0
  Cl  Cl46  1  0.508  0.750  0.750  1.0
  Cl  Cl47  1  0.991  0.750  0.750  1.0
[/CIF]
.
The material structure described by TaCl3 is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight TaCl3 clusters. Ta(1) is bonded to one Cl(1) and four equivalent Cl(2) atoms to form corner-sharing TaCl5 square pyramids. There are two 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 an L-shaped geometry to two equivalent Ta(1) atoms. is represented by the CIF file [CIF]
data_TaCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.211
_cell_length_b   14.211
_cell_length_c   14.211
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   2029.272
_cell_formula_units_Z   12
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  0.609  0.609  0.391  1.0
  Ta  Ta1  1  0.391  0.391  0.609  1.0
  Ta  Ta2  1  0.609  0.391  0.609  1.0
  Ta  Ta3  1  0.391  0.609  0.391  1.0
  Ta  Ta4  1  0.391  0.609  0.609  1.0
  Ta  Ta5  1  0.609  0.391  0.391  1.0
  Ta  Ta6  1  0.641  0.641  0.859  1.0
  Ta  Ta7  1  0.859  0.859  0.641  1.0
  Ta  Ta8  1  0.641  0.859  0.641  1.0
  Ta  Ta9  1  0.859  0.641  0.859  1.0
  Ta  Ta10  1  0.859  0.641  0.641  1.0
  Ta  Ta11  1  0.641  0.859  0.859  1.0
  Cl  Cl12  1  0.728  0.728  0.272  1.0
  Cl  Cl13  1  0.272  0.272  0.728  1.0
  Cl  Cl14  1  0.728  0.272  0.728  1.0
  Cl  Cl15  1  0.272  0.728  0.272  1.0
  Cl  Cl16  1  0.272  0.728  0.728  1.0
  Cl  Cl17  1  0.728  0.272  0.272  1.0
  Cl  Cl18  1  0.522  0.522  0.978  1.0
  Cl  Cl19  1  0.978  0.978  0.522  1.0
  Cl  Cl20  1  0.522  0.978  0.522  1.0
  Cl  Cl21  1  0.978  0.522  0.978  1.0
  Cl  Cl22  1  0.978  0.522  0.522  1.0
  Cl  Cl23  1  0.522  0.978  0.978  1.0
  Cl  Cl24  1  0.742  0.259  0.500  1.0
  Cl  Cl25  1  0.259  0.742  0.500  1.0
  Cl  Cl26  1  0.500  0.500  0.742  1.0
  Cl  Cl27  1  0.500  0.500  0.259  1.0
  Cl  Cl28  1  0.259  0.500  0.742  1.0
  Cl  Cl29  1  0.742  0.500  0.259  1.0
  Cl  Cl30  1  0.500  0.742  0.500  1.0
  Cl  Cl31  1  0.500  0.259  0.500  1.0
  Cl  Cl32  1  0.500  0.742  0.259  1.0
  Cl  Cl33  1  0.500  0.259  0.742  1.0
  Cl  Cl34  1  0.742  0.500  0.500  1.0
  Cl  Cl35  1  0.259  0.500  0.500  1.0
  Cl  Cl36  1  0.508  0.991  0.750  1.0
  Cl  Cl37  1  0.991  0.508  0.750  1.0
  Cl  Cl38  1  0.750  0.750  0.508  1.0
  Cl  Cl39  1  0.750  0.750  0.991  1.0
  Cl  Cl40  1  0.991  0.750  0.508  1.0
  Cl  Cl41  1  0.508  0.750  0.991  1.0
  Cl  Cl42  1  0.750  0.508  0.750  1.0
  Cl  Cl43  1  0.750  0.991  0.750  1.0
  Cl  Cl44  1  0.750  0.508  0.991  1.0
  Cl  Cl45  1  0.750  0.991  0.508  1.0
  Cl  Cl46  1  0.508  0.750  0.750  1.0
  Cl  Cl47  1  0.991  0.750  0.750  1.0
[/CIF]
.