The material described by BaI2 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 I(1) and six equivalent I(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent I(2) and six equivalent I(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded to one Ba(1) and four equivalent Ba(2) atoms to form distorted IBa5 trigonal bipyramids that share corners with six equivalent I(2)Ba4 tetrahedra, corners with ten equivalent I(1)Ba5 trigonal bipyramids, edges with six equivalent I(2)Ba4 tetrahedra, and edges with six equivalent I(1)Ba5 trigonal bipyramids. In the second I site, I(2) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form IBa4 tetrahedra that share corners with ten equivalent I(2)Ba4 tetrahedra, corners with six equivalent I(1)Ba5 trigonal bipyramids, edges with two equivalent I(2)Ba4 tetrahedra, and edges with six equivalent I(1)Ba5 trigonal bipyramids. is represented by the CIF card [CIF]
data_BaI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.248
_cell_length_b   9.248
_cell_length_c   5.244
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   388.426
_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
  I  I3  1  0.593  0.000  0.500  1.0
  I  I4  1  0.000  0.257  0.000  1.0
  I  I5  1  0.257  0.000  0.000  1.0
  I  I6  1  0.000  0.593  0.500  1.0
  I  I7  1  0.407  0.407  0.500  1.0
  I  I8  1  0.743  0.743  0.000  1.0
[/CIF]
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The material described by BaI2 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 I(1) and six equivalent I(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent I(2) and six equivalent I(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded to one Ba(1) and four equivalent Ba(2) atoms to form distorted IBa5 trigonal bipyramids that share corners with six equivalent I(2)Ba4 tetrahedra, corners with ten equivalent I(1)Ba5 trigonal bipyramids, edges with six equivalent I(2)Ba4 tetrahedra, and edges with six equivalent I(1)Ba5 trigonal bipyramids. In the second I site, I(2) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form IBa4 tetrahedra that share corners with ten equivalent I(2)Ba4 tetrahedra, corners with six equivalent I(1)Ba5 trigonal bipyramids, edges with two equivalent I(2)Ba4 tetrahedra, and edges with six equivalent I(1)Ba5 trigonal bipyramids. is represented by the CIF card [CIF]
data_BaI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.248
_cell_length_b   9.248
_cell_length_c   5.244
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   388.426
_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
  I  I3  1  0.593  0.000  0.500  1.0
  I  I4  1  0.000  0.257  0.000  1.0
  I  I5  1  0.257  0.000  0.000  1.0
  I  I6  1  0.000  0.593  0.500  1.0
  I  I7  1  0.407  0.407  0.500  1.0
  I  I8  1  0.743  0.743  0.000  1.0
[/CIF]
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