The structure described by Co2OF3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form CoOF5 octahedra that share corners with four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(3)O2F4 octahedra, and edges with two equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form CoO2F4 octahedra that share corners with eight equivalent Co(1)OF5 octahedra and edges with two equivalent Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form CoO2F4 octahedra that share corners with eight equivalent Co(1)OF5 octahedra and edges with two equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. O(1) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(2) and two equivalent Co(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Co2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.721
_cell_length_b   4.721
_cell_length_c   6.113
_cell_angle_alpha   90.188
_cell_angle_beta   90.185
_cell_angle_gamma   93.014
_symmetry_Int_Tables_number   1
_cell_volume   136.071
_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  0.963  0.963  1.000  1.0
  Co  Co1  1  0.037  0.037  0.500  1.0
  Co  Co2  1  0.500  0.500  0.250  1.0
  Co  Co3  1  0.500  0.500  0.750  1.0
  O  O4  1  0.325  0.325  0.511  1.0
  O  O5  1  0.676  0.676  0.989  1.0
  F  F6  1  0.282  0.282  0.998  1.0
  F  F7  1  0.718  0.717  0.502  1.0
  F  F8  1  0.198  0.802  0.250  1.0
  F  F9  1  0.198  0.802  0.750  1.0
  F  F10  1  0.802  0.198  0.250  1.0
  F  F11  1  0.802  0.198  0.750  1.0
[/CIF]
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The structure described by Co2OF3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form CoOF5 octahedra that share corners with four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(3)O2F4 octahedra, and edges with two equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form CoO2F4 octahedra that share corners with eight equivalent Co(1)OF5 octahedra and edges with two equivalent Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form CoO2F4 octahedra that share corners with eight equivalent Co(1)OF5 octahedra and edges with two equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. O(1) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(2) and two equivalent Co(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Co2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.721
_cell_length_b   4.721
_cell_length_c   6.113
_cell_angle_alpha   90.188
_cell_angle_beta   90.185
_cell_angle_gamma   93.014
_symmetry_Int_Tables_number   1
_cell_volume   136.071
_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  0.963  0.963  1.000  1.0
  Co  Co1  1  0.037  0.037  0.500  1.0
  Co  Co2  1  0.500  0.500  0.250  1.0
  Co  Co3  1  0.500  0.500  0.750  1.0
  O  O4  1  0.325  0.325  0.511  1.0
  O  O5  1  0.676  0.676  0.989  1.0
  F  F6  1  0.282  0.282  0.998  1.0
  F  F7  1  0.718  0.717  0.502  1.0
  F  F8  1  0.198  0.802  0.250  1.0
  F  F9  1  0.198  0.802  0.750  1.0
  F  F10  1  0.802  0.198  0.250  1.0
  F  F11  1  0.802  0.198  0.750  1.0
[/CIF]
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