The material described by FeF3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 32-38°. In the second Fe site, Fe(2) is bonded to two equivalent F(4) and four equivalent F(1) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 33-38°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_FeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.316
_cell_length_b   7.316
_cell_length_c   7.441
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.236
_symmetry_Int_Tables_number   1
_cell_volume   347.584
_cell_formula_units_Z   6
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  0.000  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.500  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  F  F6  1  0.789  0.580  0.050  1.0
  F  F7  1  0.211  0.420  0.950  1.0
  F  F8  1  0.211  0.420  0.550  1.0
  F  F9  1  0.789  0.580  0.450  1.0
  F  F10  1  0.580  0.789  0.950  1.0
  F  F11  1  0.420  0.211  0.050  1.0
  F  F12  1  0.420  0.211  0.450  1.0
  F  F13  1  0.580  0.789  0.550  1.0
  F  F14  1  0.782  0.218  0.553  1.0
  F  F15  1  0.218  0.782  0.447  1.0
  F  F16  1  0.218  0.782  0.053  1.0
  F  F17  1  0.782  0.218  0.947  1.0
  F  F18  1  0.994  0.423  0.250  1.0
  F  F19  1  0.006  0.577  0.750  1.0
  F  F20  1  0.423  0.994  0.750  1.0
  F  F21  1  0.577  0.006  0.250  1.0
  F  F22  1  0.544  0.456  0.750  1.0
  F  F23  1  0.456  0.544  0.250  1.0
[/CIF]
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The material described by FeF3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 32-38°. In the second Fe site, Fe(2) is bonded to two equivalent F(4) and four equivalent F(1) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 33-38°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_FeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.316
_cell_length_b   7.316
_cell_length_c   7.441
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.236
_symmetry_Int_Tables_number   1
_cell_volume   347.584
_cell_formula_units_Z   6
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  0.000  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.500  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  F  F6  1  0.789  0.580  0.050  1.0
  F  F7  1  0.211  0.420  0.950  1.0
  F  F8  1  0.211  0.420  0.550  1.0
  F  F9  1  0.789  0.580  0.450  1.0
  F  F10  1  0.580  0.789  0.950  1.0
  F  F11  1  0.420  0.211  0.050  1.0
  F  F12  1  0.420  0.211  0.450  1.0
  F  F13  1  0.580  0.789  0.550  1.0
  F  F14  1  0.782  0.218  0.553  1.0
  F  F15  1  0.218  0.782  0.447  1.0
  F  F16  1  0.218  0.782  0.053  1.0
  F  F17  1  0.782  0.218  0.947  1.0
  F  F18  1  0.994  0.423  0.250  1.0
  F  F19  1  0.006  0.577  0.750  1.0
  F  F20  1  0.423  0.994  0.750  1.0
  F  F21  1  0.577  0.006  0.250  1.0
  F  F22  1  0.544  0.456  0.750  1.0
  F  F23  1  0.456  0.544  0.250  1.0
[/CIF]
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