The compound described by Fe3(O2Br)8 crystallizes in the triclinic P-1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(8) atoms. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. In the third Fe site, Fe(3) is bonded in a square co-planar geometry to two equivalent O(2), two equivalent O(3), and two equivalent Br(3) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(2) and one Br(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one Br(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(3) and one Br(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(2) and one Br(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(1), one Br(3), and one Br(4) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Br(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Br(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Fe(1) and one Br(1) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a water-like geometry to one O(7) and one O(8) atom. In the second Br site, Br(2) is bonded in a distorted water-like geometry to one O(1) and one O(2) atom. In the third Br site, Br(3) is bonded in a 4-coordinate geometry to one Fe(3), one O(4), one O(5), and one O(6) atom. In the fourth Br site, Br(4) is bonded in a linear geometry to one O(3) and one O(5) atom. is represented by the CIF card [CIF]
data_Fe3(BrO2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.713
_cell_length_b   7.618
_cell_length_c   9.751
_cell_angle_alpha   88.601
_cell_angle_beta   108.982
_cell_angle_gamma   107.118
_symmetry_Int_Tables_number   1
_cell_volume   449.202
_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
  Fe  Fe0  1  0.500  0.000  0.500  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Br  Br3  1  0.088  0.706  0.599  1.0
  Br  Br4  1  0.360  0.324  0.280  1.0
  Br  Br5  1  0.912  0.294  0.401  1.0
  Br  Br6  1  0.640  0.676  0.720  1.0
  Br  Br7  1  0.945  0.332  0.836  1.0
  Br  Br8  1  0.583  0.880  0.177  1.0
  Br  Br9  1  0.055  0.668  0.164  1.0
  Br  Br10  1  0.417  0.120  0.823  1.0
  O  O11  1  0.453  0.628  0.818  1.0
  O  O12  1  0.105  0.163  0.182  1.0
  O  O13  1  0.547  0.372  0.182  1.0
  O  O14  1  0.895  0.837  0.818  1.0
  O  O15  1  0.732  0.915  0.035  1.0
  O  O16  1  0.805  0.527  0.023  1.0
  O  O17  1  0.268  0.085  0.965  1.0
  O  O18  1  0.195  0.473  0.977  1.0
  O  O19  1  0.606  0.150  0.680  1.0
  O  O20  1  0.957  0.640  0.305  1.0
  O  O21  1  0.394  0.850  0.320  1.0
  O  O22  1  0.043  0.360  0.695  1.0
  O  O23  1  0.190  0.339  0.472  1.0
  O  O24  1  0.210  0.913  0.537  1.0
  O  O25  1  0.810  0.661  0.528  1.0
  O  O26  1  0.790  0.087  0.463  1.0
[/CIF]
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The compound described by Fe3(O2Br)8 crystallizes in the triclinic P-1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(8) atoms. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. In the third Fe site, Fe(3) is bonded in a square co-planar geometry to two equivalent O(2), two equivalent O(3), and two equivalent Br(3) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(2) and one Br(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one Br(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(3) and one Br(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(2) and one Br(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(1), one Br(3), and one Br(4) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Br(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Br(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Fe(1) and one Br(1) atom. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a water-like geometry to one O(7) and one O(8) atom. In the second Br site, Br(2) is bonded in a distorted water-like geometry to one O(1) and one O(2) atom. In the third Br site, Br(3) is bonded in a 4-coordinate geometry to one Fe(3), one O(4), one O(5), and one O(6) atom. In the fourth Br site, Br(4) is bonded in a linear geometry to one O(3) and one O(5) atom. is represented by the CIF card [CIF]
data_Fe3(BrO2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.713
_cell_length_b   7.618
_cell_length_c   9.751
_cell_angle_alpha   88.601
_cell_angle_beta   108.982
_cell_angle_gamma   107.118
_symmetry_Int_Tables_number   1
_cell_volume   449.202
_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
  Fe  Fe0  1  0.500  0.000  0.500  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Br  Br3  1  0.088  0.706  0.599  1.0
  Br  Br4  1  0.360  0.324  0.280  1.0
  Br  Br5  1  0.912  0.294  0.401  1.0
  Br  Br6  1  0.640  0.676  0.720  1.0
  Br  Br7  1  0.945  0.332  0.836  1.0
  Br  Br8  1  0.583  0.880  0.177  1.0
  Br  Br9  1  0.055  0.668  0.164  1.0
  Br  Br10  1  0.417  0.120  0.823  1.0
  O  O11  1  0.453  0.628  0.818  1.0
  O  O12  1  0.105  0.163  0.182  1.0
  O  O13  1  0.547  0.372  0.182  1.0
  O  O14  1  0.895  0.837  0.818  1.0
  O  O15  1  0.732  0.915  0.035  1.0
  O  O16  1  0.805  0.527  0.023  1.0
  O  O17  1  0.268  0.085  0.965  1.0
  O  O18  1  0.195  0.473  0.977  1.0
  O  O19  1  0.606  0.150  0.680  1.0
  O  O20  1  0.957  0.640  0.305  1.0
  O  O21  1  0.394  0.850  0.320  1.0
  O  O22  1  0.043  0.360  0.695  1.0
  O  O23  1  0.190  0.339  0.472  1.0
  O  O24  1  0.210  0.913  0.537  1.0
  O  O25  1  0.810  0.661  0.528  1.0
  O  O26  1  0.790  0.087  0.463  1.0
[/CIF]
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