The structure described by LiFeCO3F2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and four equivalent F(1) atoms to form distorted edge-sharing LiO2F4 octahedra. Fe(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent F(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Fe(1) and one C(1) atom. F(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_LiFeCO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.932
_cell_length_b   6.467
_cell_length_c   8.570
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   328.718
_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
  Li  Li0  1  0.699  0.250  0.272  1.0
  Li  Li1  1  0.199  0.250  0.228  1.0
  Li  Li2  1  0.301  0.750  0.728  1.0
  Li  Li3  1  0.801  0.750  0.772  1.0
  Fe  Fe4  1  0.004  0.250  0.577  1.0
  Fe  Fe5  1  0.504  0.250  0.923  1.0
  Fe  Fe6  1  0.496  0.750  0.077  1.0
  Fe  Fe7  1  0.996  0.750  0.423  1.0
  C  C8  1  0.459  0.250  0.560  1.0
  C  C9  1  0.959  0.250  0.940  1.0
  C  C10  1  0.041  0.750  0.060  1.0
  C  C11  1  0.541  0.750  0.440  1.0
  O  O12  1  0.804  0.250  0.047  1.0
  O  O13  1  0.304  0.250  0.453  1.0
  O  O14  1  0.665  0.250  0.518  1.0
  O  O15  1  0.165  0.250  0.982  1.0
  O  O16  1  0.881  0.250  0.799  1.0
  O  O17  1  0.381  0.250  0.701  1.0
  O  O18  1  0.835  0.750  0.018  1.0
  O  O19  1  0.119  0.750  0.201  1.0
  O  O20  1  0.619  0.750  0.299  1.0
  O  O21  1  0.335  0.750  0.482  1.0
  O  O22  1  0.696  0.750  0.547  1.0
  O  O23  1  0.196  0.750  0.953  1.0
  F  F24  1  0.456  0.050  0.141  1.0
  F  F25  1  0.956  0.050  0.359  1.0
  F  F26  1  0.456  0.450  0.141  1.0
  F  F27  1  0.956  0.450  0.359  1.0
  F  F28  1  0.544  0.550  0.859  1.0
  F  F29  1  0.044  0.550  0.641  1.0
  F  F30  1  0.044  0.950  0.641  1.0
  F  F31  1  0.544  0.950  0.859  1.0
[/CIF]
.
The structure described by LiFeCO3F2 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and four equivalent F(1) atoms to form distorted edge-sharing LiO2F4 octahedra. Fe(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent F(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Fe(1) and one C(1) atom. F(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_LiFeCO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.932
_cell_length_b   6.467
_cell_length_c   8.570
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   328.718
_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
  Li  Li0  1  0.699  0.250  0.272  1.0
  Li  Li1  1  0.199  0.250  0.228  1.0
  Li  Li2  1  0.301  0.750  0.728  1.0
  Li  Li3  1  0.801  0.750  0.772  1.0
  Fe  Fe4  1  0.004  0.250  0.577  1.0
  Fe  Fe5  1  0.504  0.250  0.923  1.0
  Fe  Fe6  1  0.496  0.750  0.077  1.0
  Fe  Fe7  1  0.996  0.750  0.423  1.0
  C  C8  1  0.459  0.250  0.560  1.0
  C  C9  1  0.959  0.250  0.940  1.0
  C  C10  1  0.041  0.750  0.060  1.0
  C  C11  1  0.541  0.750  0.440  1.0
  O  O12  1  0.804  0.250  0.047  1.0
  O  O13  1  0.304  0.250  0.453  1.0
  O  O14  1  0.665  0.250  0.518  1.0
  O  O15  1  0.165  0.250  0.982  1.0
  O  O16  1  0.881  0.250  0.799  1.0
  O  O17  1  0.381  0.250  0.701  1.0
  O  O18  1  0.835  0.750  0.018  1.0
  O  O19  1  0.119  0.750  0.201  1.0
  O  O20  1  0.619  0.750  0.299  1.0
  O  O21  1  0.335  0.750  0.482  1.0
  O  O22  1  0.696  0.750  0.547  1.0
  O  O23  1  0.196  0.750  0.953  1.0
  F  F24  1  0.456  0.050  0.141  1.0
  F  F25  1  0.956  0.050  0.359  1.0
  F  F26  1  0.456  0.450  0.141  1.0
  F  F27  1  0.956  0.450  0.359  1.0
  F  F28  1  0.544  0.550  0.859  1.0
  F  F29  1  0.044  0.550  0.641  1.0
  F  F30  1  0.044  0.950  0.641  1.0
  F  F31  1  0.544  0.950  0.859  1.0
[/CIF]
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