The crystal structure described by Li2CoOF3 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), and two equivalent F(1) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. There are two 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(3) atoms to form edge-sharing CoO2F4 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted edge-sharing CoO2F4 octahedra. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Co(1), and one Co(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one Co(1) atom to form a mixture of edge and corner-sharing FLi3Co trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Co(2) atom to form a mixture of edge and corner-sharing FLi3Co trigonal pyramids. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Co(1), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CoOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.714
_cell_length_b   5.714
_cell_length_c   5.162
_cell_angle_alpha   88.574
_cell_angle_beta   88.574
_cell_angle_gamma   62.184
_symmetry_Int_Tables_number   1
_cell_volume   148.974
_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  0.657  0.963  0.506  1.0
  Li  Li1  1  0.933  0.657  0.027  1.0
  Li  Li2  1  0.037  0.343  0.494  1.0
  Li  Li3  1  0.343  0.067  0.973  1.0
  Co  Co4  1  0.381  0.619  0.500  1.0
  Co  Co5  1  0.647  0.353  0.000  1.0
  O  O6  1  0.703  0.494  0.697  1.0
  O  O7  1  0.506  0.297  0.303  1.0
  F  F8  1  0.285  0.987  0.621  1.0
  F  F9  1  0.006  0.278  0.134  1.0
  F  F10  1  0.514  0.745  0.195  1.0
  F  F11  1  0.255  0.486  0.805  1.0
  F  F12  1  0.013  0.715  0.379  1.0
  F  F13  1  0.722  0.994  0.866  1.0
[/CIF]
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The crystal structure described by Li2CoOF3 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), and two equivalent F(1) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. There are two 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(3) atoms to form edge-sharing CoO2F4 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted edge-sharing CoO2F4 octahedra. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Co(1), and one Co(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one Co(1) atom to form a mixture of edge and corner-sharing FLi3Co trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Co(2) atom to form a mixture of edge and corner-sharing FLi3Co trigonal pyramids. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Co(1), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CoOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.714
_cell_length_b   5.714
_cell_length_c   5.162
_cell_angle_alpha   88.574
_cell_angle_beta   88.574
_cell_angle_gamma   62.184
_symmetry_Int_Tables_number   1
_cell_volume   148.974
_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  0.657  0.963  0.506  1.0
  Li  Li1  1  0.933  0.657  0.027  1.0
  Li  Li2  1  0.037  0.343  0.494  1.0
  Li  Li3  1  0.343  0.067  0.973  1.0
  Co  Co4  1  0.381  0.619  0.500  1.0
  Co  Co5  1  0.647  0.353  0.000  1.0
  O  O6  1  0.703  0.494  0.697  1.0
  O  O7  1  0.506  0.297  0.303  1.0
  F  F8  1  0.285  0.987  0.621  1.0
  F  F9  1  0.006  0.278  0.134  1.0
  F  F10  1  0.514  0.745  0.195  1.0
  F  F11  1  0.255  0.486  0.805  1.0
  F  F12  1  0.013  0.715  0.379  1.0
  F  F13  1  0.722  0.994  0.866  1.0
[/CIF]
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