The crystal structure described by Co2OF3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(2), and four equivalent F(3) atoms to form CoOF5 octahedra that share corners with eight equivalent Co(3)O2F4 octahedra and edges with two equivalent Co(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second Co site, Co(2) is bonded to one O(2), one F(1), and four equivalent F(3) atoms to form CoOF5 octahedra that share corners with eight equivalent Co(3)O2F4 octahedra and edges with two equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Co site, Co(3) is bonded to one O(1), one O(2), one F(1), one F(2), and two equivalent F(3) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(1)OF5 octahedra, corners with four equivalent Co(2)OF5 octahedra, and edges with two equivalent Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(1) and two equivalent Co(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Co(2) and two equivalent Co(3) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(1) and two equivalent Co(3) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. is represented by the CIF file [CIF]
data_Co2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.690
_cell_length_b   4.690
_cell_length_c   6.287
_cell_angle_alpha   89.979
_cell_angle_beta   89.980
_cell_angle_gamma   93.555
_symmetry_Int_Tables_number   1
_cell_volume   138.031
_cell_formula_units_Z   2
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
  Co  Co0  1  0.036  0.036  0.500  1.0
  Co  Co1  1  0.966  0.966  1.000  1.0
  Co  Co2  1  0.500  0.500  0.252  1.0
  Co  Co3  1  0.500  0.500  0.749  1.0
  O  O4  1  0.308  0.308  0.500  1.0
  O  O5  1  0.690  0.691  0.000  1.0
  F  F6  1  0.279  0.279  0.000  1.0
  F  F7  1  0.721  0.721  0.500  1.0
  F  F8  1  0.193  0.806  0.251  1.0
  F  F9  1  0.193  0.807  0.749  1.0
  F  F10  1  0.806  0.193  0.251  1.0
  F  F11  1  0.807  0.193  0.749  1.0
[/CIF]
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The crystal structure described by Co2OF3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(2), and four equivalent F(3) atoms to form CoOF5 octahedra that share corners with eight equivalent Co(3)O2F4 octahedra and edges with two equivalent Co(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second Co site, Co(2) is bonded to one O(2), one F(1), and four equivalent F(3) atoms to form CoOF5 octahedra that share corners with eight equivalent Co(3)O2F4 octahedra and edges with two equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Co site, Co(3) is bonded to one O(1), one O(2), one F(1), one F(2), and two equivalent F(3) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(1)OF5 octahedra, corners with four equivalent Co(2)OF5 octahedra, and edges with two equivalent Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(1) and two equivalent Co(3) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Co(2) and two equivalent Co(3) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(1) and two equivalent Co(3) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. is represented by the CIF file [CIF]
data_Co2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.690
_cell_length_b   4.690
_cell_length_c   6.287
_cell_angle_alpha   89.979
_cell_angle_beta   89.980
_cell_angle_gamma   93.555
_symmetry_Int_Tables_number   1
_cell_volume   138.031
_cell_formula_units_Z   2
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
  Co  Co0  1  0.036  0.036  0.500  1.0
  Co  Co1  1  0.966  0.966  1.000  1.0
  Co  Co2  1  0.500  0.500  0.252  1.0
  Co  Co3  1  0.500  0.500  0.749  1.0
  O  O4  1  0.308  0.308  0.500  1.0
  O  O5  1  0.690  0.691  0.000  1.0
  F  F6  1  0.279  0.279  0.000  1.0
  F  F7  1  0.721  0.721  0.500  1.0
  F  F8  1  0.193  0.806  0.251  1.0
  F  F9  1  0.193  0.807  0.749  1.0
  F  F10  1  0.806  0.193  0.251  1.0
  F  F11  1  0.807  0.193  0.749  1.0
[/CIF]
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