The crystal structure described by BaCl2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent Cl(2) and six equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent Cl(1) and six equivalent Cl(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form ClBa4 tetrahedra that share corners with six equivalent Cl(2)Ba5 square pyramids, corners with ten equivalent Cl(1)Ba4 tetrahedra, edges with six equivalent Cl(2)Ba5 square pyramids, and edges with two equivalent Cl(1)Ba4 tetrahedra. In the second Cl site, Cl(2) is bonded to one Ba(1) and four equivalent Ba(2) atoms to form distorted ClBa5 square pyramids that share corners with ten equivalent Cl(2)Ba5 square pyramids, corners with six equivalent Cl(1)Ba4 tetrahedra, edges with six equivalent Cl(2)Ba5 square pyramids, and edges with six equivalent Cl(1)Ba4 tetrahedra. is represented by the CIF card [CIF]
data_BaCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.149
_cell_length_b   8.149
_cell_length_c   4.675
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   268.843
_cell_formula_units_Z   3
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
  Ba  Ba0  1  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.667  0.333  0.000  1.0
  Ba  Ba2  1  0.333  0.667  0.000  1.0
  Cl  Cl3  1  0.000  0.256  0.000  1.0
  Cl  Cl4  1  0.590  0.000  0.500  1.0
  Cl  Cl5  1  0.410  0.410  0.500  1.0
  Cl  Cl6  1  0.256  0.000  0.000  1.0
  Cl  Cl7  1  0.000  0.590  0.500  1.0
  Cl  Cl8  1  0.744  0.744  0.000  1.0
[/CIF]
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The crystal structure described by BaCl2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent Cl(2) and six equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent Cl(1) and six equivalent Cl(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form ClBa4 tetrahedra that share corners with six equivalent Cl(2)Ba5 square pyramids, corners with ten equivalent Cl(1)Ba4 tetrahedra, edges with six equivalent Cl(2)Ba5 square pyramids, and edges with two equivalent Cl(1)Ba4 tetrahedra. In the second Cl site, Cl(2) is bonded to one Ba(1) and four equivalent Ba(2) atoms to form distorted ClBa5 square pyramids that share corners with ten equivalent Cl(2)Ba5 square pyramids, corners with six equivalent Cl(1)Ba4 tetrahedra, edges with six equivalent Cl(2)Ba5 square pyramids, and edges with six equivalent Cl(1)Ba4 tetrahedra. is represented by the CIF card [CIF]
data_BaCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.149
_cell_length_b   8.149
_cell_length_c   4.675
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   268.843
_cell_formula_units_Z   3
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
  Ba  Ba0  1  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.667  0.333  0.000  1.0
  Ba  Ba2  1  0.333  0.667  0.000  1.0
  Cl  Cl3  1  0.000  0.256  0.000  1.0
  Cl  Cl4  1  0.590  0.000  0.500  1.0
  Cl  Cl5  1  0.410  0.410  0.500  1.0
  Cl  Cl6  1  0.256  0.000  0.000  1.0
  Cl  Cl7  1  0.000  0.590  0.500  1.0
  Cl  Cl8  1  0.744  0.744  0.000  1.0
[/CIF]
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