The structure described by Ba(BrF4)2 crystallizes in the tetragonal I-4 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted cuboctahedral geometry to four equivalent F(2), four equivalent F(3), and four equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(3) atoms. Br(1) is bonded in a rectangular see-saw-like geometry to one F(1), one F(2), one F(3), and one F(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ba(2) and one Br(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ba(1) and one Br(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Br(1) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Ba(1) and one Br(1) atom. is represented by the CIF file [CIF]
data_Ba(BrF4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.912
_cell_length_b   7.912
_cell_length_c   7.912
_cell_angle_alpha   104.666
_cell_angle_beta   104.670
_cell_angle_gamma   119.574
_symmetry_Int_Tables_number   1
_cell_volume   372.239
_cell_formula_units_Z   2
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  1.000  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Br  Br2  1  0.142  0.523  0.934  1.0
  Br  Br3  1  0.590  0.208  0.066  1.0
  Br  Br4  1  0.792  0.858  0.381  1.0
  Br  Br5  1  0.477  0.410  0.619  1.0
  F  F6  1  0.079  0.553  0.702  1.0
  F  F7  1  0.851  0.377  0.298  1.0
  F  F8  1  0.623  0.921  0.474  1.0
  F  F9  1  0.447  0.149  0.526  1.0
  F  F10  1  0.711  0.909  0.163  1.0
  F  F11  1  0.746  0.548  0.837  1.0
  F  F12  1  0.452  0.289  0.198  1.0
  F  F13  1  0.091  0.254  0.802  1.0
  F  F14  1  0.199  0.478  0.166  1.0
  F  F15  1  0.312  0.033  0.834  1.0
  F  F16  1  0.967  0.801  0.280  1.0
  F  F17  1  0.522  0.688  0.720  1.0
  F  F18  1  0.710  0.115  0.913  1.0
  F  F19  1  0.203  0.797  0.087  1.0
  F  F20  1  0.203  0.290  0.405  1.0
  F  F21  1  0.885  0.797  0.594  1.0
[/CIF]
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The structure described by Ba(BrF4)2 crystallizes in the tetragonal I-4 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted cuboctahedral geometry to four equivalent F(2), four equivalent F(3), and four equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(3) atoms. Br(1) is bonded in a rectangular see-saw-like geometry to one F(1), one F(2), one F(3), and one F(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ba(2) and one Br(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ba(1) and one Br(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Br(1) atom. In the fourth F site, F(4) is bonded in a 2-coordinate geometry to one Ba(1) and one Br(1) atom. is represented by the CIF file [CIF]
data_Ba(BrF4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.912
_cell_length_b   7.912
_cell_length_c   7.912
_cell_angle_alpha   104.666
_cell_angle_beta   104.670
_cell_angle_gamma   119.574
_symmetry_Int_Tables_number   1
_cell_volume   372.239
_cell_formula_units_Z   2
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  1.000  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Br  Br2  1  0.142  0.523  0.934  1.0
  Br  Br3  1  0.590  0.208  0.066  1.0
  Br  Br4  1  0.792  0.858  0.381  1.0
  Br  Br5  1  0.477  0.410  0.619  1.0
  F  F6  1  0.079  0.553  0.702  1.0
  F  F7  1  0.851  0.377  0.298  1.0
  F  F8  1  0.623  0.921  0.474  1.0
  F  F9  1  0.447  0.149  0.526  1.0
  F  F10  1  0.711  0.909  0.163  1.0
  F  F11  1  0.746  0.548  0.837  1.0
  F  F12  1  0.452  0.289  0.198  1.0
  F  F13  1  0.091  0.254  0.802  1.0
  F  F14  1  0.199  0.478  0.166  1.0
  F  F15  1  0.312  0.033  0.834  1.0
  F  F16  1  0.967  0.801  0.280  1.0
  F  F17  1  0.522  0.688  0.720  1.0
  F  F18  1  0.710  0.115  0.913  1.0
  F  F19  1  0.203  0.797  0.087  1.0
  F  F20  1  0.203  0.290  0.405  1.0
  F  F21  1  0.885  0.797  0.594  1.0
[/CIF]
.