The compound described by Co3(OF2)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(4), and one F(5) atom to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the third Co site, Co(3) is bonded to two equivalent O(2), one F(1), 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 47-52°. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one F(2), one F(5), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one Co(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one Co(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(4) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.680
_cell_length_b   4.680
_cell_length_c   9.384
_cell_angle_alpha   89.726
_cell_angle_beta   89.726
_cell_angle_gamma   89.820
_symmetry_Int_Tables_number   1
_cell_volume   205.502
_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  0.956  0.970  0.827  1.0
  Co  Co1  1  0.030  0.044  0.173  1.0
  Co  Co2  1  0.983  0.017  0.500  1.0
  Co  Co3  1  0.492  0.508  0.000  1.0
  Co  Co4  1  0.525  0.474  0.672  1.0
  Co  Co5  1  0.526  0.475  0.328  1.0
  O  O6  1  0.795  0.196  0.666  1.0
  O  O7  1  0.804  0.205  0.334  1.0
  O  O8  1  0.304  0.311  0.167  1.0
  O  O9  1  0.689  0.696  0.833  1.0
  F  F10  1  0.802  0.198  0.000  1.0
  F  F11  1  0.280  0.287  0.830  1.0
  F  F12  1  0.310  0.306  0.499  1.0
  F  F13  1  0.694  0.690  0.501  1.0
  F  F14  1  0.713  0.720  0.170  1.0
  F  F15  1  0.185  0.815  0.000  1.0
  F  F16  1  0.200  0.788  0.666  1.0
  F  F17  1  0.212  0.800  0.334  1.0
[/CIF]
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The compound described by Co3(OF2)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(4), and one F(5) atom to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent F(3), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the third Co site, Co(3) is bonded to two equivalent O(2), one F(1), 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 47-52°. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one F(2), one F(5), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one Co(4) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one Co(4) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(4) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.680
_cell_length_b   4.680
_cell_length_c   9.384
_cell_angle_alpha   89.726
_cell_angle_beta   89.726
_cell_angle_gamma   89.820
_symmetry_Int_Tables_number   1
_cell_volume   205.502
_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  0.956  0.970  0.827  1.0
  Co  Co1  1  0.030  0.044  0.173  1.0
  Co  Co2  1  0.983  0.017  0.500  1.0
  Co  Co3  1  0.492  0.508  0.000  1.0
  Co  Co4  1  0.525  0.474  0.672  1.0
  Co  Co5  1  0.526  0.475  0.328  1.0
  O  O6  1  0.795  0.196  0.666  1.0
  O  O7  1  0.804  0.205  0.334  1.0
  O  O8  1  0.304  0.311  0.167  1.0
  O  O9  1  0.689  0.696  0.833  1.0
  F  F10  1  0.802  0.198  0.000  1.0
  F  F11  1  0.280  0.287  0.830  1.0
  F  F12  1  0.310  0.306  0.499  1.0
  F  F13  1  0.694  0.690  0.501  1.0
  F  F14  1  0.713  0.720  0.170  1.0
  F  F15  1  0.185  0.815  0.000  1.0
  F  F16  1  0.200  0.788  0.666  1.0
  F  F17  1  0.212  0.800  0.334  1.0
[/CIF]
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