The material described by Co2OF3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are five 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 two equivalent Co(4)F6 octahedra, corners with two equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(2)OF5 octahedra, and edges with two equivalent Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Co site, Co(2) is bonded to one O(1), one F(1), and four equivalent F(3) atoms to form CoOF5 octahedra that share corners with four equivalent Co(1)O2F4 octahedra, corners with four equivalent Co(5)O2F4 octahedra, and edges with two equivalent Co(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Co site, Co(3) is bonded to two equivalent O(2) and four equivalent F(2) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(1)O2F4 octahedra, corners with four equivalent Co(5)O2F4 octahedra, and edges with two equivalent Co(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the fourth Co site, Co(4) is bonded to two equivalent F(4) and four equivalent F(2) atoms to form a mixture of edge and corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the fifth Co site, Co(5) is bonded to two O(2,2); two equivalent F(3); and two F(4,4) atoms to form CoO2F4 octahedra that share corners with two equivalent Co(4)F6 octahedra, corners with two equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(2)OF5 octahedra, and edges with two equivalent Co(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. There are three 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(3) and two equivalent Co(5) atoms. In the third O site, O(2) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(5) atoms. There are five inequivalent F sites. In the first F site, F(4) is bonded in a trigonal planar geometry to one Co(4) and two equivalent Co(5) atoms. In the second F site, F(1) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(1) atoms. In the third F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one Co(4) atom. In the fourth F site, F(3) is bonded in a distorted trigonal planar geometry to one Co(5) and two equivalent Co(2) atoms. In the fifth F site, F(4) is bonded in a trigonal planar geometry to one Co(4) and two equivalent Co(5) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.128
_cell_length_b   7.128
_cell_length_c   6.832
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   128.511
_symmetry_Int_Tables_number   1
_cell_volume   271.589
_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  0.759  0.759  0.000  1.0
  Co  Co1  1  0.241  0.241  0.000  1.0
  Co  Co2  1  0.761  0.239  0.000  1.0
  Co  Co3  1  0.500  0.500  0.500  1.0
  Co  Co4  1  0.000  0.000  0.500  1.0
  Co  Co5  1  0.239  0.761  0.000  1.0
  Co  Co6  1  0.500  0.000  0.500  1.0
  Co  Co7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.909  0.091  0.000  1.0
  O  O9  1  0.091  0.909  0.000  1.0
  O  O10  1  0.346  0.654  0.500  1.0
  O  O11  1  0.654  0.346  0.500  1.0
  F  F12  1  0.402  0.598  0.000  1.0
  F  F13  1  0.749  0.749  0.695  1.0
  F  F14  1  0.251  0.251  0.695  1.0
  F  F15  1  0.500  0.000  0.803  1.0
  F  F16  1  0.000  0.500  0.803  1.0
  F  F17  1  0.749  0.749  0.305  1.0
  F  F18  1  0.251  0.251  0.305  1.0
  F  F19  1  0.848  0.152  0.500  1.0
  F  F20  1  0.598  0.402  0.000  1.0
  F  F21  1  0.152  0.848  0.500  1.0
  F  F22  1  0.500  0.000  0.197  1.0
  F  F23  1  0.000  0.500  0.197  1.0
[/CIF]
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The material described by Co2OF3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are five 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 two equivalent Co(4)F6 octahedra, corners with two equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(2)OF5 octahedra, and edges with two equivalent Co(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Co site, Co(2) is bonded to one O(1), one F(1), and four equivalent F(3) atoms to form CoOF5 octahedra that share corners with four equivalent Co(1)O2F4 octahedra, corners with four equivalent Co(5)O2F4 octahedra, and edges with two equivalent Co(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Co site, Co(3) is bonded to two equivalent O(2) and four equivalent F(2) atoms to form CoO2F4 octahedra that share corners with four equivalent Co(1)O2F4 octahedra, corners with four equivalent Co(5)O2F4 octahedra, and edges with two equivalent Co(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the fourth Co site, Co(4) is bonded to two equivalent F(4) and four equivalent F(2) atoms to form a mixture of edge and corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the fifth Co site, Co(5) is bonded to two O(2,2); two equivalent F(3); and two F(4,4) atoms to form CoO2F4 octahedra that share corners with two equivalent Co(4)F6 octahedra, corners with two equivalent Co(3)O2F4 octahedra, corners with four equivalent Co(2)OF5 octahedra, and edges with two equivalent Co(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. There are three 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(3) and two equivalent Co(5) atoms. In the third O site, O(2) is bonded in a trigonal planar geometry to one Co(3) and two equivalent Co(5) atoms. There are five inequivalent F sites. In the first F site, F(4) is bonded in a trigonal planar geometry to one Co(4) and two equivalent Co(5) atoms. In the second F site, F(1) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(1) atoms. In the third F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one Co(4) atom. In the fourth F site, F(3) is bonded in a distorted trigonal planar geometry to one Co(5) and two equivalent Co(2) atoms. In the fifth F site, F(4) is bonded in a trigonal planar geometry to one Co(4) and two equivalent Co(5) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.128
_cell_length_b   7.128
_cell_length_c   6.832
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   128.511
_symmetry_Int_Tables_number   1
_cell_volume   271.589
_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  0.759  0.759  0.000  1.0
  Co  Co1  1  0.241  0.241  0.000  1.0
  Co  Co2  1  0.761  0.239  0.000  1.0
  Co  Co3  1  0.500  0.500  0.500  1.0
  Co  Co4  1  0.000  0.000  0.500  1.0
  Co  Co5  1  0.239  0.761  0.000  1.0
  Co  Co6  1  0.500  0.000  0.500  1.0
  Co  Co7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.909  0.091  0.000  1.0
  O  O9  1  0.091  0.909  0.000  1.0
  O  O10  1  0.346  0.654  0.500  1.0
  O  O11  1  0.654  0.346  0.500  1.0
  F  F12  1  0.402  0.598  0.000  1.0
  F  F13  1  0.749  0.749  0.695  1.0
  F  F14  1  0.251  0.251  0.695  1.0
  F  F15  1  0.500  0.000  0.803  1.0
  F  F16  1  0.000  0.500  0.803  1.0
  F  F17  1  0.749  0.749  0.305  1.0
  F  F18  1  0.251  0.251  0.305  1.0
  F  F19  1  0.848  0.152  0.500  1.0
  F  F20  1  0.598  0.402  0.000  1.0
  F  F21  1  0.152  0.848  0.500  1.0
  F  F22  1  0.500  0.000  0.197  1.0
  F  F23  1  0.000  0.500  0.197  1.0
[/CIF]
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