The material structure described by KTaCl6 crystallizes in the monoclinic C2/c space group. K(1) is bonded to four equivalent Cl(1), four equivalent Cl(2), and four equivalent Cl(3) atoms to form KCl12 cuboctahedra that share corners with four equivalent K(1)Cl12 cuboctahedra, corners with two equivalent Ta(1)Cl6 octahedra, edges with four equivalent K(1)Cl12 cuboctahedra, edges with two equivalent Ta(1)Cl6 octahedra, and faces with two equivalent Ta(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 44°. Ta(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form TaCl6 octahedra that share corners with two equivalent K(1)Cl12 cuboctahedra, edges with two equivalent K(1)Cl12 cuboctahedra, and faces with two equivalent K(1)Cl12 cuboctahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Ta(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Ta(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Ta(1) atom. is represented by the CIF file [CIF]
data_KTaCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.217
_cell_length_b   6.738
_cell_length_c   12.024
_cell_angle_alpha   100.383
_cell_angle_beta   90.000
_cell_angle_gamma   117.470
_symmetry_Int_Tables_number   1
_cell_volume   437.585
_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
  K  K0  1  0.898  0.000  0.750  1.0
  K  K1  1  0.102  0.000  0.250  1.0
  Ta  Ta2  1  0.500  0.500  0.000  1.0
  Ta  Ta3  1  0.000  0.500  0.500  1.0
  Cl  Cl4  1  0.481  0.161  0.894  1.0
  Cl  Cl5  1  0.519  0.839  0.106  1.0
  Cl  Cl6  1  0.321  0.839  0.606  1.0
  Cl  Cl7  1  0.679  0.161  0.394  1.0
  Cl  Cl8  1  0.377  0.573  0.833  1.0
  Cl  Cl9  1  0.623  0.427  0.167  1.0
  Cl  Cl10  1  0.804  0.427  0.667  1.0
  Cl  Cl11  1  0.196  0.573  0.333  1.0
  Cl  Cl12  1  0.796  0.708  0.467  1.0
  Cl  Cl13  1  0.204  0.292  0.533  1.0
  Cl  Cl14  1  0.089  0.292  0.033  1.0
  Cl  Cl15  1  0.911  0.708  0.967  1.0
[/CIF]
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The material structure described by KTaCl6 crystallizes in the monoclinic C2/c space group. K(1) is bonded to four equivalent Cl(1), four equivalent Cl(2), and four equivalent Cl(3) atoms to form KCl12 cuboctahedra that share corners with four equivalent K(1)Cl12 cuboctahedra, corners with two equivalent Ta(1)Cl6 octahedra, edges with four equivalent K(1)Cl12 cuboctahedra, edges with two equivalent Ta(1)Cl6 octahedra, and faces with two equivalent Ta(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 44°. Ta(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form TaCl6 octahedra that share corners with two equivalent K(1)Cl12 cuboctahedra, edges with two equivalent K(1)Cl12 cuboctahedra, and faces with two equivalent K(1)Cl12 cuboctahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Ta(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Ta(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Ta(1) atom. is represented by the CIF file [CIF]
data_KTaCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.217
_cell_length_b   6.738
_cell_length_c   12.024
_cell_angle_alpha   100.383
_cell_angle_beta   90.000
_cell_angle_gamma   117.470
_symmetry_Int_Tables_number   1
_cell_volume   437.585
_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
  K  K0  1  0.898  0.000  0.750  1.0
  K  K1  1  0.102  0.000  0.250  1.0
  Ta  Ta2  1  0.500  0.500  0.000  1.0
  Ta  Ta3  1  0.000  0.500  0.500  1.0
  Cl  Cl4  1  0.481  0.161  0.894  1.0
  Cl  Cl5  1  0.519  0.839  0.106  1.0
  Cl  Cl6  1  0.321  0.839  0.606  1.0
  Cl  Cl7  1  0.679  0.161  0.394  1.0
  Cl  Cl8  1  0.377  0.573  0.833  1.0
  Cl  Cl9  1  0.623  0.427  0.167  1.0
  Cl  Cl10  1  0.804  0.427  0.667  1.0
  Cl  Cl11  1  0.196  0.573  0.333  1.0
  Cl  Cl12  1  0.796  0.708  0.467  1.0
  Cl  Cl13  1  0.204  0.292  0.533  1.0
  Cl  Cl14  1  0.089  0.292  0.033  1.0
  Cl  Cl15  1  0.911  0.708  0.967  1.0
[/CIF]
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