The crystal structure described by Co3(OF2)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), one F(3), one F(4), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the third Co site, Co(3) is bonded to two equivalent O(2), one F(3), one F(4), and two equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(2) and two equivalent Co(3) atoms. There are four 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 T-shaped geometry to one Co(2) and two equivalent Co(1) 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. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. is represented by the CIF card [CIF]
data_Co3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.701
_cell_length_b   9.273
_cell_length_c   4.688
_cell_angle_alpha   90.808
_cell_angle_beta   90.014
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   204.362
_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  0.024  0.663  0.028  1.0
  Co  Co1  1  0.524  0.504  0.472  1.0
  Co  Co2  1  0.989  0.340  0.013  1.0
  Co  Co3  1  0.489  0.826  0.487  1.0
  Co  Co4  1  0.957  0.006  0.957  1.0
  Co  Co5  1  0.457  0.160  0.543  1.0
  O  O6  1  0.830  0.489  0.188  1.0
  O  O7  1  0.330  0.678  0.312  1.0
  O  O8  1  0.680  0.995  0.693  1.0
  O  O9  1  0.180  0.171  0.807  1.0
  F  F10  1  0.784  0.164  0.205  1.0
  F  F11  1  0.284  0.003  0.295  1.0
  F  F12  1  0.724  0.673  0.707  1.0
  F  F13  1  0.224  0.494  0.793  1.0
  F  F14  1  0.814  0.842  0.201  1.0
  F  F15  1  0.314  0.324  0.299  1.0
  F  F16  1  0.698  0.326  0.687  1.0
  F  F17  1  0.198  0.841  0.813  1.0
[/CIF]
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The crystal structure described by Co3(OF2)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), one F(3), one F(4), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the third Co site, Co(3) is bonded to two equivalent O(2), one F(3), one F(4), and two equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(2) and two equivalent Co(3) atoms. There are four 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 T-shaped geometry to one Co(2) and two equivalent Co(1) 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. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. is represented by the CIF card [CIF]
data_Co3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.701
_cell_length_b   9.273
_cell_length_c   4.688
_cell_angle_alpha   90.808
_cell_angle_beta   90.014
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   204.362
_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  0.024  0.663  0.028  1.0
  Co  Co1  1  0.524  0.504  0.472  1.0
  Co  Co2  1  0.989  0.340  0.013  1.0
  Co  Co3  1  0.489  0.826  0.487  1.0
  Co  Co4  1  0.957  0.006  0.957  1.0
  Co  Co5  1  0.457  0.160  0.543  1.0
  O  O6  1  0.830  0.489  0.188  1.0
  O  O7  1  0.330  0.678  0.312  1.0
  O  O8  1  0.680  0.995  0.693  1.0
  O  O9  1  0.180  0.171  0.807  1.0
  F  F10  1  0.784  0.164  0.205  1.0
  F  F11  1  0.284  0.003  0.295  1.0
  F  F12  1  0.724  0.673  0.707  1.0
  F  F13  1  0.224  0.494  0.793  1.0
  F  F14  1  0.814  0.842  0.201  1.0
  F  F15  1  0.314  0.324  0.299  1.0
  F  F16  1  0.698  0.326  0.687  1.0
  F  F17  1  0.198  0.841  0.813  1.0
[/CIF]
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