The material described by FeTe3O7Br crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to one O(2), one O(4), one O(5), and two equivalent O(1) atoms to form edge-sharing FeO5 trigonal bipyramids. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(3), and one O(7) atom. In the second Te site, Te(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), one O(6), and one Br(1) atom. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to one O(5), one O(6), one O(7), and three equivalent Br(1) atoms. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one Te(2) atom. In the second O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one Te(3) atom. In the third O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Te(2) and one Te(3) atom. In the fourth O site, O(7) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(3) atom. In the fifth O site, O(1) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Te(1) atom. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Te(1), and one Te(2) atom. In the seventh O site, O(3) is bonded in a bent 120 degrees geometry to one Te(1) and one Te(2) atom. Br(1) is bonded in a 4-coordinate geometry to one Te(2) and three equivalent Te(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeTe3BrO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.502
_cell_length_b   11.098
_cell_length_c   11.272
_cell_angle_alpha   69.972
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   881.815
_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
  Fe  Fe0  1  0.870  0.412  0.113  1.0
  Fe  Fe1  1  0.370  0.088  0.887  1.0
  Fe  Fe2  1  0.130  0.588  0.887  1.0
  Fe  Fe3  1  0.630  0.912  0.113  1.0
  Te  Te4  1  0.510  0.232  0.098  1.0
  Te  Te5  1  0.010  0.268  0.902  1.0
  Te  Te6  1  0.490  0.768  0.902  1.0
  Te  Te7  1  0.990  0.732  0.098  1.0
  Te  Te8  1  0.974  0.067  0.233  1.0
  Te  Te9  1  0.474  0.433  0.767  1.0
  Te  Te10  1  0.026  0.933  0.767  1.0
  Te  Te11  1  0.526  0.567  0.233  1.0
  Te  Te12  1  0.102  0.427  0.367  1.0
  Te  Te13  1  0.602  0.073  0.633  1.0
  Te  Te14  1  0.898  0.573  0.633  1.0
  Te  Te15  1  0.398  0.927  0.367  1.0
  Br  Br16  1  0.712  0.378  0.494  1.0
  Br  Br17  1  0.212  0.122  0.506  1.0
  Br  Br18  1  0.288  0.622  0.506  1.0
  Br  Br19  1  0.788  0.878  0.494  1.0
  O  O20  1  0.510  0.088  0.040  1.0
  O  O21  1  0.010  0.412  0.960  1.0
  O  O22  1  0.490  0.912  0.960  1.0
  O  O23  1  0.990  0.588  0.040  1.0
  O  O24  1  0.761  0.239  0.130  1.0
  O  O25  1  0.261  0.261  0.870  1.0
  O  O26  1  0.239  0.761  0.870  1.0
  O  O27  1  0.739  0.739  0.130  1.0
  O  O28  1  0.108  0.167  0.088  1.0
  O  O29  1  0.608  0.333  0.912  1.0
  O  O30  1  0.892  0.833  0.912  1.0
  O  O31  1  0.392  0.667  0.088  1.0
  O  O32  1  0.642  0.471  0.146  1.0
  O  O33  1  0.142  0.029  0.854  1.0
  O  O34  1  0.358  0.529  0.854  1.0
  O  O35  1  0.858  0.971  0.146  1.0
  O  O36  1  0.002  0.342  0.264  1.0
  O  O37  1  0.502  0.158  0.736  1.0
  O  O38  1  0.998  0.658  0.736  1.0
  O  O39  1  0.498  0.842  0.264  1.0
  O  O40  1  0.328  0.441  0.278  1.0
  O  O41  1  0.828  0.059  0.722  1.0
  O  O42  1  0.672  0.559  0.722  1.0
  O  O43  1  0.172  0.941  0.278  1.0
  O  O44  1  0.994  0.405  0.722  1.0
  O  O45  1  0.494  0.095  0.278  1.0
  O  O46  1  0.006  0.595  0.278  1.0
  O  O47  1  0.506  0.905  0.722  1.0
[/CIF]
.
The material described by FeTe3O7Br crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to one O(2), one O(4), one O(5), and two equivalent O(1) atoms to form edge-sharing FeO5 trigonal bipyramids. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(3), and one O(7) atom. In the second Te site, Te(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), one O(6), and one Br(1) atom. In the third Te site, Te(3) is bonded in a 3-coordinate geometry to one O(5), one O(6), one O(7), and three equivalent Br(1) atoms. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one Te(2) atom. In the second O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one Te(3) atom. In the third O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Te(2) and one Te(3) atom. In the fourth O site, O(7) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(3) atom. In the fifth O site, O(1) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Te(1) atom. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Te(1), and one Te(2) atom. In the seventh O site, O(3) is bonded in a bent 120 degrees geometry to one Te(1) and one Te(2) atom. Br(1) is bonded in a 4-coordinate geometry to one Te(2) and three equivalent Te(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeTe3BrO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.502
_cell_length_b   11.098
_cell_length_c   11.272
_cell_angle_alpha   69.972
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   881.815
_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
  Fe  Fe0  1  0.870  0.412  0.113  1.0
  Fe  Fe1  1  0.370  0.088  0.887  1.0
  Fe  Fe2  1  0.130  0.588  0.887  1.0
  Fe  Fe3  1  0.630  0.912  0.113  1.0
  Te  Te4  1  0.510  0.232  0.098  1.0
  Te  Te5  1  0.010  0.268  0.902  1.0
  Te  Te6  1  0.490  0.768  0.902  1.0
  Te  Te7  1  0.990  0.732  0.098  1.0
  Te  Te8  1  0.974  0.067  0.233  1.0
  Te  Te9  1  0.474  0.433  0.767  1.0
  Te  Te10  1  0.026  0.933  0.767  1.0
  Te  Te11  1  0.526  0.567  0.233  1.0
  Te  Te12  1  0.102  0.427  0.367  1.0
  Te  Te13  1  0.602  0.073  0.633  1.0
  Te  Te14  1  0.898  0.573  0.633  1.0
  Te  Te15  1  0.398  0.927  0.367  1.0
  Br  Br16  1  0.712  0.378  0.494  1.0
  Br  Br17  1  0.212  0.122  0.506  1.0
  Br  Br18  1  0.288  0.622  0.506  1.0
  Br  Br19  1  0.788  0.878  0.494  1.0
  O  O20  1  0.510  0.088  0.040  1.0
  O  O21  1  0.010  0.412  0.960  1.0
  O  O22  1  0.490  0.912  0.960  1.0
  O  O23  1  0.990  0.588  0.040  1.0
  O  O24  1  0.761  0.239  0.130  1.0
  O  O25  1  0.261  0.261  0.870  1.0
  O  O26  1  0.239  0.761  0.870  1.0
  O  O27  1  0.739  0.739  0.130  1.0
  O  O28  1  0.108  0.167  0.088  1.0
  O  O29  1  0.608  0.333  0.912  1.0
  O  O30  1  0.892  0.833  0.912  1.0
  O  O31  1  0.392  0.667  0.088  1.0
  O  O32  1  0.642  0.471  0.146  1.0
  O  O33  1  0.142  0.029  0.854  1.0
  O  O34  1  0.358  0.529  0.854  1.0
  O  O35  1  0.858  0.971  0.146  1.0
  O  O36  1  0.002  0.342  0.264  1.0
  O  O37  1  0.502  0.158  0.736  1.0
  O  O38  1  0.998  0.658  0.736  1.0
  O  O39  1  0.498  0.842  0.264  1.0
  O  O40  1  0.328  0.441  0.278  1.0
  O  O41  1  0.828  0.059  0.722  1.0
  O  O42  1  0.672  0.559  0.722  1.0
  O  O43  1  0.172  0.941  0.278  1.0
  O  O44  1  0.994  0.405  0.722  1.0
  O  O45  1  0.494  0.095  0.278  1.0
  O  O46  1  0.006  0.595  0.278  1.0
  O  O47  1  0.506  0.905  0.722  1.0
[/CIF]
.