The material described by Co2OF3 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Co sites. In the first Co site, Co(1) 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 four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(3)OF5 octahedra, and edges with two equivalent Co(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(1)O2F4 octahedra, corners with four equivalent Co(3)OF5 octahedra, and edges with two equivalent Co(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the third Co site, Co(3) is bonded to one O(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms to form CoOF5 octahedra that share corners with two equivalent Co(1)O2F4 octahedra, corners with two equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(3)OF5 octahedra,  an edgeedge with one Co(1)O2F4 octahedra, and  an edgeedge with one Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. O(1) is bonded in a distorted 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 trigonal planar geometry to one Co(1) and two equivalent Co(3) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Co(2) and two equivalent Co(3) atoms. is represented by the CIF file [CIF]
data_Co2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.736
_cell_length_b   5.717
_cell_length_c   10.391
_cell_angle_alpha   83.398
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.456
_cell_formula_units_Z   4
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  0.500  0.500  0.000  1.0
  Co  Co1  1  0.500  0.000  0.500  1.0
  Co  Co2  1  0.531  0.741  0.269  1.0
  Co  Co3  1  0.469  0.259  0.731  1.0
  Co  Co4  1  0.031  0.259  0.231  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  Co  Co6  1  0.969  0.741  0.769  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.800  0.719  0.925  1.0
  O  O9  1  0.700  0.719  0.425  1.0
  O  O10  1  0.300  0.281  0.575  1.0
  O  O11  1  0.200  0.281  0.075  1.0
  F  F12  1  0.800  0.478  0.679  1.0
  F  F13  1  0.815  0.224  0.412  1.0
  F  F14  1  0.801  0.985  0.176  1.0
  F  F15  1  0.700  0.478  0.179  1.0
  F  F16  1  0.685  0.224  0.912  1.0
  F  F17  1  0.699  0.985  0.676  1.0
  F  F18  1  0.315  0.776  0.088  1.0
  F  F19  1  0.301  0.015  0.324  1.0
  F  F20  1  0.300  0.522  0.821  1.0
  F  F21  1  0.199  0.015  0.824  1.0
  F  F22  1  0.200  0.522  0.321  1.0
  F  F23  1  0.185  0.776  0.588  1.0
[/CIF]
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The material described by Co2OF3 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Co sites. In the first Co site, Co(1) 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 four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(3)OF5 octahedra, and edges with two equivalent Co(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(1)O2F4 octahedra, corners with four equivalent Co(3)OF5 octahedra, and edges with two equivalent Co(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the third Co site, Co(3) is bonded to one O(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms to form CoOF5 octahedra that share corners with two equivalent Co(1)O2F4 octahedra, corners with two equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(3)OF5 octahedra,  an edgeedge with one Co(1)O2F4 octahedra, and  an edgeedge with one Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. O(1) is bonded in a distorted 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 trigonal planar geometry to one Co(1) and two equivalent Co(3) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Co(2) and two equivalent Co(3) atoms. is represented by the CIF file [CIF]
data_Co2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.736
_cell_length_b   5.717
_cell_length_c   10.391
_cell_angle_alpha   83.398
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.456
_cell_formula_units_Z   4
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  0.500  0.500  0.000  1.0
  Co  Co1  1  0.500  0.000  0.500  1.0
  Co  Co2  1  0.531  0.741  0.269  1.0
  Co  Co3  1  0.469  0.259  0.731  1.0
  Co  Co4  1  0.031  0.259  0.231  1.0
  Co  Co5  1  0.000  0.500  0.500  1.0
  Co  Co6  1  0.969  0.741  0.769  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.800  0.719  0.925  1.0
  O  O9  1  0.700  0.719  0.425  1.0
  O  O10  1  0.300  0.281  0.575  1.0
  O  O11  1  0.200  0.281  0.075  1.0
  F  F12  1  0.800  0.478  0.679  1.0
  F  F13  1  0.815  0.224  0.412  1.0
  F  F14  1  0.801  0.985  0.176  1.0
  F  F15  1  0.700  0.478  0.179  1.0
  F  F16  1  0.685  0.224  0.912  1.0
  F  F17  1  0.699  0.985  0.676  1.0
  F  F18  1  0.315  0.776  0.088  1.0
  F  F19  1  0.301  0.015  0.324  1.0
  F  F20  1  0.300  0.522  0.821  1.0
  F  F21  1  0.199  0.015  0.824  1.0
  F  F22  1  0.200  0.522  0.321  1.0
  F  F23  1  0.185  0.776  0.588  1.0
[/CIF]
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