The material described by BaBr2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent Br(2) and five equivalent Br(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded to four equivalent Ba(1) atoms to form BrBa4 tetrahedra that share corners with eight equivalent Br(1)Ba5 square pyramids, corners with eight equivalent Br(2)Ba4 tetrahedra, edges with six equivalent Br(1)Ba5 square pyramids, and edges with two equivalent Br(2)Ba4 tetrahedra. In the second Br site, Br(1) is bonded to five equivalent Ba(1) atoms to form distorted BrBa5 square pyramids that share corners with eight equivalent Br(1)Ba5 square pyramids, corners with eight equivalent Br(2)Ba4 tetrahedra, edges with six equivalent Br(1)Ba5 square pyramids, and edges with six equivalent Br(2)Ba4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.014
_cell_length_b   8.338
_cell_length_c   10.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   419.842
_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  0.748  0.383  1.0
  Ba  Ba1  1  0.750  0.252  0.617  1.0
  Ba  Ba2  1  0.250  0.248  0.117  1.0
  Ba  Ba3  1  0.750  0.752  0.883  1.0
  Br  Br4  1  0.250  0.526  0.669  1.0
  Br  Br5  1  0.750  0.474  0.331  1.0
  Br  Br6  1  0.250  0.026  0.831  1.0
  Br  Br7  1  0.750  0.974  0.169  1.0
  Br  Br8  1  0.750  0.857  0.571  1.0
  Br  Br9  1  0.250  0.143  0.429  1.0
  Br  Br10  1  0.750  0.357  0.929  1.0
  Br  Br11  1  0.250  0.643  0.071  1.0
[/CIF]
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The material described by BaBr2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to four equivalent Br(2) and five equivalent Br(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded to four equivalent Ba(1) atoms to form BrBa4 tetrahedra that share corners with eight equivalent Br(1)Ba5 square pyramids, corners with eight equivalent Br(2)Ba4 tetrahedra, edges with six equivalent Br(1)Ba5 square pyramids, and edges with two equivalent Br(2)Ba4 tetrahedra. In the second Br site, Br(1) is bonded to five equivalent Ba(1) atoms to form distorted BrBa5 square pyramids that share corners with eight equivalent Br(1)Ba5 square pyramids, corners with eight equivalent Br(2)Ba4 tetrahedra, edges with six equivalent Br(1)Ba5 square pyramids, and edges with six equivalent Br(2)Ba4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.014
_cell_length_b   8.338
_cell_length_c   10.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   419.842
_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  0.748  0.383  1.0
  Ba  Ba1  1  0.750  0.252  0.617  1.0
  Ba  Ba2  1  0.250  0.248  0.117  1.0
  Ba  Ba3  1  0.750  0.752  0.883  1.0
  Br  Br4  1  0.250  0.526  0.669  1.0
  Br  Br5  1  0.750  0.474  0.331  1.0
  Br  Br6  1  0.250  0.026  0.831  1.0
  Br  Br7  1  0.750  0.974  0.169  1.0
  Br  Br8  1  0.750  0.857  0.571  1.0
  Br  Br9  1  0.250  0.143  0.429  1.0
  Br  Br10  1  0.750  0.357  0.929  1.0
  Br  Br11  1  0.250  0.643  0.071  1.0
[/CIF]
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