The material described by CoOF is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing CoO3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second Co site, Co(2) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing CoO3F3 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(2) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Co(2) and two equivalent Co(1) atoms. 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. is represented by the CIF card [CIF]
data_CoOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.482
_cell_length_b   4.509
_cell_length_c   8.999
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   181.838
_cell_formula_units_Z   6
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  0.775  0.025  0.666  1.0
  Co  Co1  1  0.775  0.025  0.334  1.0
  Co  Co2  1  0.729  0.966  0.000  1.0
  Co  Co3  1  0.271  0.466  0.500  1.0
  Co  Co4  1  0.225  0.525  0.834  1.0
  Co  Co5  1  0.225  0.525  0.166  1.0
  O  O6  1  0.926  0.809  0.836  1.0
  O  O7  1  0.926  0.809  0.164  1.0
  O  O8  1  0.424  0.692  0.000  1.0
  O  O9  1  0.074  0.309  0.664  1.0
  O  O10  1  0.074  0.309  0.336  1.0
  O  O11  1  0.576  0.192  0.500  1.0
  F  F12  1  0.981  0.780  0.500  1.0
  F  F13  1  0.467  0.697  0.341  1.0
  F  F14  1  0.467  0.697  0.659  1.0
  F  F15  1  0.019  0.280  0.000  1.0
  F  F16  1  0.533  0.197  0.841  1.0
  F  F17  1  0.533  0.197  0.159  1.0
[/CIF]
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The material described by CoOF is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing CoO3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second Co site, Co(2) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing CoO3F3 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(2) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Co(2) and two equivalent Co(1) atoms. 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. is represented by the CIF card [CIF]
data_CoOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.482
_cell_length_b   4.509
_cell_length_c   8.999
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   181.838
_cell_formula_units_Z   6
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  0.775  0.025  0.666  1.0
  Co  Co1  1  0.775  0.025  0.334  1.0
  Co  Co2  1  0.729  0.966  0.000  1.0
  Co  Co3  1  0.271  0.466  0.500  1.0
  Co  Co4  1  0.225  0.525  0.834  1.0
  Co  Co5  1  0.225  0.525  0.166  1.0
  O  O6  1  0.926  0.809  0.836  1.0
  O  O7  1  0.926  0.809  0.164  1.0
  O  O8  1  0.424  0.692  0.000  1.0
  O  O9  1  0.074  0.309  0.664  1.0
  O  O10  1  0.074  0.309  0.336  1.0
  O  O11  1  0.576  0.192  0.500  1.0
  F  F12  1  0.981  0.780  0.500  1.0
  F  F13  1  0.467  0.697  0.341  1.0
  F  F14  1  0.467  0.697  0.659  1.0
  F  F15  1  0.019  0.280  0.000  1.0
  F  F16  1  0.533  0.197  0.841  1.0
  F  F17  1  0.533  0.197  0.159  1.0
[/CIF]
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