The compound described by BaI2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent I(2) and five equivalent I(1) atoms. There are two inequivalent I sites. In the first I site, I(2) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing IBa4 tetrahedra. In the second I site, I(1) is bonded in a 5-coordinate geometry to five equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_BaI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.372
_cell_length_b   8.996
_cell_length_c   10.826
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   523.248
_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
  Ba  Ba0  1  0.250  0.747  0.384  1.0
  Ba  Ba1  1  0.750  0.253  0.616  1.0
  Ba  Ba2  1  0.250  0.247  0.116  1.0
  Ba  Ba3  1  0.750  0.753  0.884  1.0
  I  I4  1  0.250  0.524  0.666  1.0
  I  I5  1  0.750  0.476  0.334  1.0
  I  I6  1  0.250  0.024  0.834  1.0
  I  I7  1  0.750  0.976  0.166  1.0
  I  I8  1  0.750  0.857  0.573  1.0
  I  I9  1  0.250  0.143  0.427  1.0
  I  I10  1  0.750  0.357  0.927  1.0
  I  I11  1  0.250  0.643  0.073  1.0
[/CIF]
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The compound described by BaI2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent I(2) and five equivalent I(1) atoms. There are two inequivalent I sites. In the first I site, I(2) is bonded to four equivalent Ba(1) atoms to form a mixture of corner and edge-sharing IBa4 tetrahedra. In the second I site, I(1) is bonded in a 5-coordinate geometry to five equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_BaI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.372
_cell_length_b   8.996
_cell_length_c   10.826
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   523.248
_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
  Ba  Ba0  1  0.250  0.747  0.384  1.0
  Ba  Ba1  1  0.750  0.253  0.616  1.0
  Ba  Ba2  1  0.250  0.247  0.116  1.0
  Ba  Ba3  1  0.750  0.753  0.884  1.0
  I  I4  1  0.250  0.524  0.666  1.0
  I  I5  1  0.750  0.476  0.334  1.0
  I  I6  1  0.250  0.024  0.834  1.0
  I  I7  1  0.750  0.976  0.166  1.0
  I  I8  1  0.750  0.857  0.573  1.0
  I  I9  1  0.250  0.143  0.427  1.0
  I  I10  1  0.750  0.357  0.927  1.0
  I  I11  1  0.250  0.643  0.073  1.0
[/CIF]
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