The compound described by Ba2IBrF2 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to four equivalent I(1), one Br(1), and four equivalent F(1) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one I(1), four equivalent Br(1), and four equivalent F(1) atoms. I(1) is bonded in a 5-coordinate geometry to one Ba(2) and four equivalent Ba(1) atoms. Br(1) is bonded in a 5-coordinate geometry to one Ba(1) and four equivalent Ba(2) atoms. F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. is represented by the CIF file [CIF]
data_Ba2IBrF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.623
_cell_length_b   4.623
_cell_length_c   7.991
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   170.820
_cell_formula_units_Z   1
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  0.500  0.500  0.827  1.0
  Ba  Ba1  1  0.000  0.000  0.185  1.0
  I  I2  1  0.000  0.000  0.641  1.0
  Br  Br3  1  0.500  0.500  0.340  1.0
  F  F4  1  0.500  0.000  0.003  1.0
  F  F5  1  0.000  0.500  0.003  1.0
[/CIF]
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The compound described by Ba2IBrF2 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to four equivalent I(1), one Br(1), and four equivalent F(1) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one I(1), four equivalent Br(1), and four equivalent F(1) atoms. I(1) is bonded in a 5-coordinate geometry to one Ba(2) and four equivalent Ba(1) atoms. Br(1) is bonded in a 5-coordinate geometry to one Ba(1) and four equivalent Ba(2) atoms. F(1) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. is represented by the CIF file [CIF]
data_Ba2IBrF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.623
_cell_length_b   4.623
_cell_length_c   7.991
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   170.820
_cell_formula_units_Z   1
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  0.500  0.500  0.827  1.0
  Ba  Ba1  1  0.000  0.000  0.185  1.0
  I  I2  1  0.000  0.000  0.641  1.0
  Br  Br3  1  0.500  0.500  0.340  1.0
  F  F4  1  0.500  0.000  0.003  1.0
  F  F5  1  0.000  0.500  0.003  1.0
[/CIF]
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