The material described by Fe3F8(H2O)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 40°. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra and corners with four equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 20-40°. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted water-like geometry to one Fe(1) and two equivalent H(1) atoms. There are three 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(2) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Fe3H4(OF4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.431
_cell_length_b   5.431
_cell_length_c   7.513
_cell_angle_alpha   70.450
_cell_angle_beta   70.450
_cell_angle_gamma   89.113
_symmetry_Int_Tables_number   1
_cell_volume   195.605
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  H  H3  1  0.400  0.192  0.084  1.0
  H  H4  1  0.192  0.400  0.084  1.0
  H  H5  1  0.600  0.808  0.916  1.0
  H  H6  1  0.808  0.600  0.916  1.0
  O  O7  1  0.256  0.256  0.034  1.0
  O  O8  1  0.744  0.744  0.966  1.0
  F  F9  1  0.923  0.337  0.790  1.0
  F  F10  1  0.337  0.923  0.790  1.0
  F  F11  1  0.077  0.663  0.210  1.0
  F  F12  1  0.663  0.077  0.210  1.0
  F  F13  1  0.317  0.317  0.439  1.0
  F  F14  1  0.683  0.683  0.561  1.0
  F  F15  1  0.206  0.794  0.500  1.0
  F  F16  1  0.794  0.206  0.500  1.0
[/CIF]
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The material described by Fe3F8(H2O)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 40°. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra and corners with four equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 20-40°. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted water-like geometry to one Fe(1) and two equivalent H(1) atoms. There are three 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(2) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Fe3H4(OF4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.431
_cell_length_b   5.431
_cell_length_c   7.513
_cell_angle_alpha   70.450
_cell_angle_beta   70.450
_cell_angle_gamma   89.113
_symmetry_Int_Tables_number   1
_cell_volume   195.605
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  H  H3  1  0.400  0.192  0.084  1.0
  H  H4  1  0.192  0.400  0.084  1.0
  H  H5  1  0.600  0.808  0.916  1.0
  H  H6  1  0.808  0.600  0.916  1.0
  O  O7  1  0.256  0.256  0.034  1.0
  O  O8  1  0.744  0.744  0.966  1.0
  F  F9  1  0.923  0.337  0.790  1.0
  F  F10  1  0.337  0.923  0.790  1.0
  F  F11  1  0.077  0.663  0.210  1.0
  F  F12  1  0.663  0.077  0.210  1.0
  F  F13  1  0.317  0.317  0.439  1.0
  F  F14  1  0.683  0.683  0.561  1.0
  F  F15  1  0.206  0.794  0.500  1.0
  F  F16  1  0.794  0.206  0.500  1.0
[/CIF]
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