The crystal structure described by LiCo3(OF3)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted LiOF5 octahedra that share corners with four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(1)OF5 octahedra, and edges with two equivalent Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form CoOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Co(3)O2F4 octahedra, and edges with two equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. 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(6) atom to form CoO2F4 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Co(3)O2F4 octahedra, and edges with two equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-60°. In the third Co site, Co(3) is bonded to one O(1), one O(2), one F(3), one F(4), one F(5), and one F(6) atom to form CoO2F4 octahedra that share corners with four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(1)OF5 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(2), and one Co(3) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Co(2) atom. 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 distorted trigonal planar geometry to one Li(1), one Co(1), and one Co(3) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Co(3) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(1), one Co(2), and one Co(3) atom. is represented by the CIF card [CIF]
data_LiCo3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.077
_cell_length_b   7.073
_cell_length_c   7.477
_cell_angle_alpha   78.965
_cell_angle_beta   89.585
_cell_angle_gamma   89.452
_symmetry_Int_Tables_number   1
_cell_volume   263.546
_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
  Li  Li0  1  0.234  0.170  0.154  1.0
  Li  Li1  1  0.766  0.830  0.846  1.0
  Co  Co2  1  0.283  0.661  0.184  1.0
  Co  Co3  1  0.760  0.832  0.327  1.0
  Co  Co4  1  0.256  0.685  0.683  1.0
  Co  Co5  1  0.744  0.315  0.317  1.0
  Co  Co6  1  0.240  0.168  0.673  1.0
  Co  Co7  1  0.717  0.339  0.816  1.0
  O  O8  1  0.592  0.576  0.299  1.0
  O  O9  1  0.118  0.927  0.684  1.0
  O  O10  1  0.882  0.073  0.316  1.0
  O  O11  1  0.408  0.424  0.701  1.0
  F  F12  1  0.426  0.923  0.191  1.0
  F  F13  1  0.956  0.800  0.093  1.0
  F  F14  1  0.092  0.684  0.431  1.0
  F  F15  1  0.081  0.425  0.189  1.0
  F  F16  1  0.581  0.311  0.071  1.0
  F  F17  1  0.594  0.794  0.573  1.0
  F  F18  1  0.406  0.206  0.427  1.0
  F  F19  1  0.419  0.689  0.929  1.0
  F  F20  1  0.919  0.575  0.811  1.0
  F  F21  1  0.908  0.316  0.569  1.0
  F  F22  1  0.044  0.200  0.907  1.0
  F  F23  1  0.574  0.077  0.809  1.0
[/CIF]
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The crystal structure described by LiCo3(OF3)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted LiOF5 octahedra that share corners with four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(1)OF5 octahedra, and edges with two equivalent Co(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form CoOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Co(3)O2F4 octahedra, and edges with two equivalent Co(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. 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(6) atom to form CoO2F4 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Co(3)O2F4 octahedra, and edges with two equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-60°. In the third Co site, Co(3) is bonded to one O(1), one O(2), one F(3), one F(4), one F(5), and one F(6) atom to form CoO2F4 octahedra that share corners with four equivalent Co(2)O2F4 octahedra, corners with four equivalent Co(1)OF5 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(2), and one Co(3) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Co(2) atom. 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 distorted trigonal planar geometry to one Li(1), one Co(1), and one Co(3) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one Co(3) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(1), one Co(2), and one Co(3) atom. is represented by the CIF card [CIF]
data_LiCo3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.077
_cell_length_b   7.073
_cell_length_c   7.477
_cell_angle_alpha   78.965
_cell_angle_beta   89.585
_cell_angle_gamma   89.452
_symmetry_Int_Tables_number   1
_cell_volume   263.546
_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
  Li  Li0  1  0.234  0.170  0.154  1.0
  Li  Li1  1  0.766  0.830  0.846  1.0
  Co  Co2  1  0.283  0.661  0.184  1.0
  Co  Co3  1  0.760  0.832  0.327  1.0
  Co  Co4  1  0.256  0.685  0.683  1.0
  Co  Co5  1  0.744  0.315  0.317  1.0
  Co  Co6  1  0.240  0.168  0.673  1.0
  Co  Co7  1  0.717  0.339  0.816  1.0
  O  O8  1  0.592  0.576  0.299  1.0
  O  O9  1  0.118  0.927  0.684  1.0
  O  O10  1  0.882  0.073  0.316  1.0
  O  O11  1  0.408  0.424  0.701  1.0
  F  F12  1  0.426  0.923  0.191  1.0
  F  F13  1  0.956  0.800  0.093  1.0
  F  F14  1  0.092  0.684  0.431  1.0
  F  F15  1  0.081  0.425  0.189  1.0
  F  F16  1  0.581  0.311  0.071  1.0
  F  F17  1  0.594  0.794  0.573  1.0
  F  F18  1  0.406  0.206  0.427  1.0
  F  F19  1  0.419  0.689  0.929  1.0
  F  F20  1  0.919  0.575  0.811  1.0
  F  F21  1  0.908  0.316  0.569  1.0
  F  F22  1  0.044  0.200  0.907  1.0
  F  F23  1  0.574  0.077  0.809  1.0
[/CIF]
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