The material structure described by Fe7(OF3)3 crystallizes in the triclinic P1 space group. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted rectangular see-saw-like geometry to one F(1), one F(4), one F(5), and one F(7) atom. In the second Fe site, Fe(2) is bonded in a distorted bent 150 degrees geometry to one O(1) and one F(8) atom. In the third Fe site, Fe(3) is bonded in a distorted T-shaped geometry to one F(3), one F(4), and one F(6) atom. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one F(3) atom. In the fifth Fe site, Fe(5) is bonded in a distorted bent 150 degrees geometry to one O(2), one F(2), and one F(5) atom. In the sixth Fe site, Fe(6) is bonded in a distorted linear geometry to one F(1) and one F(9) atom. In the seventh Fe site, Fe(7) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one F(3), one F(6), and one F(9) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one Fe(7) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Fe(4) and one Fe(5) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Fe(4) and one F(9) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted L-shaped geometry to one Fe(1) and one Fe(6) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Fe(5) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one Fe(7) atom. In the fourth F site, F(4) is bonded in a distorted L-shaped geometry to one Fe(1) and one Fe(3) atom. In the fifth F site, F(5) is bonded in a 2-coordinate geometry to one Fe(1) and one Fe(5) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one Fe(3) and one Fe(7) atom. In the seventh F site, F(7) is bonded in a distorted single-bond geometry to one Fe(1) atom. In the eighth F site, F(8) is bonded in a single-bond geometry to one Fe(2) atom. In the ninth F site, F(9) is bonded in a 1-coordinate geometry to one Fe(6), one Fe(7), and one O(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe7(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.495
_cell_length_b   5.705
_cell_length_c   9.130
_cell_angle_alpha   104.576
_cell_angle_beta   89.508
_cell_angle_gamma   117.859
_symmetry_Int_Tables_number   1
_cell_volume   242.910
_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  0.212  0.292  0.071  1.0
  Fe  Fe1  1  0.036  0.712  0.665  1.0
  Fe  Fe2  1  0.478  0.321  0.815  1.0
  Fe  Fe3  1  0.321  0.709  0.432  1.0
  Fe  Fe4  1  0.490  0.723  0.174  1.0
  Fe  Fe5  1  0.950  0.311  0.316  1.0
  Fe  Fe6  1  0.780  0.326  0.585  1.0
  O  O7  1  0.182  0.482  0.621  1.0
  O  O8  1  0.250  0.782  0.235  1.0
  O  O9  1  0.755  0.800  0.476  1.0
  F  F10  1  0.198  0.189  0.277  1.0
  F  F11  1  0.248  0.807  0.969  1.0
  F  F12  1  0.351  0.178  0.548  1.0
  F  F13  1  0.280  0.478  0.868  1.0
  F  F14  1  0.632  0.486  0.143  1.0
  F  F15  1  0.720  0.201  0.771  1.0
  F  F16  1  0.768  0.182  0.020  1.0
  F  F17  1  0.779  0.834  0.700  1.0
  F  F18  1  0.787  0.480  0.384  1.0
[/CIF]
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The material structure described by Fe7(OF3)3 crystallizes in the triclinic P1 space group. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted rectangular see-saw-like geometry to one F(1), one F(4), one F(5), and one F(7) atom. In the second Fe site, Fe(2) is bonded in a distorted bent 150 degrees geometry to one O(1) and one F(8) atom. In the third Fe site, Fe(3) is bonded in a distorted T-shaped geometry to one F(3), one F(4), and one F(6) atom. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one F(3) atom. In the fifth Fe site, Fe(5) is bonded in a distorted bent 150 degrees geometry to one O(2), one F(2), and one F(5) atom. In the sixth Fe site, Fe(6) is bonded in a distorted linear geometry to one F(1) and one F(9) atom. In the seventh Fe site, Fe(7) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one F(3), one F(6), and one F(9) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one Fe(7) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Fe(4) and one Fe(5) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Fe(4) and one F(9) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted L-shaped geometry to one Fe(1) and one Fe(6) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Fe(5) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one Fe(7) atom. In the fourth F site, F(4) is bonded in a distorted L-shaped geometry to one Fe(1) and one Fe(3) atom. In the fifth F site, F(5) is bonded in a 2-coordinate geometry to one Fe(1) and one Fe(5) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one Fe(3) and one Fe(7) atom. In the seventh F site, F(7) is bonded in a distorted single-bond geometry to one Fe(1) atom. In the eighth F site, F(8) is bonded in a single-bond geometry to one Fe(2) atom. In the ninth F site, F(9) is bonded in a 1-coordinate geometry to one Fe(6), one Fe(7), and one O(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe7(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.495
_cell_length_b   5.705
_cell_length_c   9.130
_cell_angle_alpha   104.576
_cell_angle_beta   89.508
_cell_angle_gamma   117.859
_symmetry_Int_Tables_number   1
_cell_volume   242.910
_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  0.212  0.292  0.071  1.0
  Fe  Fe1  1  0.036  0.712  0.665  1.0
  Fe  Fe2  1  0.478  0.321  0.815  1.0
  Fe  Fe3  1  0.321  0.709  0.432  1.0
  Fe  Fe4  1  0.490  0.723  0.174  1.0
  Fe  Fe5  1  0.950  0.311  0.316  1.0
  Fe  Fe6  1  0.780  0.326  0.585  1.0
  O  O7  1  0.182  0.482  0.621  1.0
  O  O8  1  0.250  0.782  0.235  1.0
  O  O9  1  0.755  0.800  0.476  1.0
  F  F10  1  0.198  0.189  0.277  1.0
  F  F11  1  0.248  0.807  0.969  1.0
  F  F12  1  0.351  0.178  0.548  1.0
  F  F13  1  0.280  0.478  0.868  1.0
  F  F14  1  0.632  0.486  0.143  1.0
  F  F15  1  0.720  0.201  0.771  1.0
  F  F16  1  0.768  0.182  0.020  1.0
  F  F17  1  0.779  0.834  0.700  1.0
  F  F18  1  0.787  0.480  0.384  1.0
[/CIF]
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