The compound described by Fe4OF7 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(3), one F(4), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(3)F6 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second Fe site, Fe(2) is bonded to one O(1), one F(3), and four equivalent F(2) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(1)OF5 octahedra and edges with two equivalent Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the third Fe site, Fe(3) is bonded to one F(1), one F(4), and four equivalent F(2) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. O(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.854
_cell_length_b   4.854
_cell_length_c   6.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.625
_symmetry_Int_Tables_number   1
_cell_volume   150.047
_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  0.009  0.009  0.730  1.0
  Fe  Fe1  1  0.009  0.009  0.270  1.0
  Fe  Fe2  1  0.480  0.480  0.500  1.0
  Fe  Fe3  1  0.507  0.507  0.000  1.0
  O  O4  1  0.195  0.195  0.500  1.0
  F  F5  1  0.199  0.199  0.000  1.0
  F  F6  1  0.708  0.294  0.756  1.0
  F  F7  1  0.708  0.294  0.244  1.0
  F  F8  1  0.294  0.708  0.756  1.0
  F  F9  1  0.294  0.708  0.244  1.0
  F  F10  1  0.785  0.785  0.500  1.0
  F  F11  1  0.813  0.813  0.000  1.0
[/CIF]
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The compound described by Fe4OF7 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one F(1), one F(3), one F(4), and two equivalent F(2) atoms to form FeOF5 octahedra that share corners with four equivalent Fe(3)F6 octahedra, corners with four equivalent Fe(2)OF5 octahedra, and edges with two equivalent Fe(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second Fe site, Fe(2) is bonded to one O(1), one F(3), and four equivalent F(2) atoms to form FeOF5 octahedra that share corners with eight equivalent Fe(1)OF5 octahedra and edges with two equivalent Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the third Fe site, Fe(3) is bonded to one F(1), one F(4), and four equivalent F(2) atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. O(1) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4OF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.854
_cell_length_b   4.854
_cell_length_c   6.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.625
_symmetry_Int_Tables_number   1
_cell_volume   150.047
_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  0.009  0.009  0.730  1.0
  Fe  Fe1  1  0.009  0.009  0.270  1.0
  Fe  Fe2  1  0.480  0.480  0.500  1.0
  Fe  Fe3  1  0.507  0.507  0.000  1.0
  O  O4  1  0.195  0.195  0.500  1.0
  F  F5  1  0.199  0.199  0.000  1.0
  F  F6  1  0.708  0.294  0.756  1.0
  F  F7  1  0.708  0.294  0.244  1.0
  F  F8  1  0.294  0.708  0.756  1.0
  F  F9  1  0.294  0.708  0.244  1.0
  F  F10  1  0.785  0.785  0.500  1.0
  F  F11  1  0.813  0.813  0.000  1.0
[/CIF]
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