The material described by LiFe2C2O7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form distorted face-sharing LiO6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(6), and two equivalent O(1) atoms. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(6), and two equivalent O(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(1) and two equivalent Fe(2) atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Fe(1), one Fe(2), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one C(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one C(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one C(2) atom. is represented by the CIF file [CIF]
data_LiFe2C2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.990
_cell_length_b   9.331
_cell_length_c   10.445
_cell_angle_alpha   64.019
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   524.799
_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  0.560  0.241  0.493  1.0
  Li  Li1  1  0.060  0.259  0.507  1.0
  Li  Li2  1  0.940  0.741  0.493  1.0
  Li  Li3  1  0.440  0.759  0.507  1.0
  Fe  Fe4  1  0.385  0.404  0.162  1.0
  Fe  Fe5  1  0.419  0.791  0.988  1.0
  Fe  Fe6  1  0.115  0.904  0.162  1.0
  Fe  Fe7  1  0.081  0.291  0.988  1.0
  Fe  Fe8  1  0.919  0.709  0.012  1.0
  Fe  Fe9  1  0.885  0.096  0.838  1.0
  Fe  Fe10  1  0.581  0.209  0.012  1.0
  Fe  Fe11  1  0.615  0.596  0.838  1.0
  C  C12  1  0.843  0.343  0.226  1.0
  C  C13  1  0.260  0.573  0.333  1.0
  C  C14  1  0.657  0.843  0.226  1.0
  C  C15  1  0.760  0.927  0.667  1.0
  C  C16  1  0.240  0.073  0.333  1.0
  C  C17  1  0.343  0.157  0.774  1.0
  C  C18  1  0.740  0.427  0.667  1.0
  C  C19  1  0.157  0.657  0.774  1.0
  O  O20  1  0.623  0.606  0.021  1.0
  O  O21  1  0.017  0.388  0.140  1.0
  O  O22  1  0.305  0.201  0.342  1.0
  O  O23  1  0.289  0.586  0.200  1.0
  O  O24  1  0.827  0.359  0.339  1.0
  O  O25  1  0.877  0.106  0.021  1.0
  O  O26  1  0.483  0.888  0.140  1.0
  O  O27  1  0.824  0.782  0.183  1.0
  O  O28  1  0.798  0.058  0.562  1.0
  O  O29  1  0.298  0.442  0.438  1.0
  O  O30  1  0.195  0.701  0.342  1.0
  O  O31  1  0.324  0.718  0.817  1.0
  O  O32  1  0.211  0.086  0.200  1.0
  O  O33  1  0.327  0.141  0.661  1.0
  O  O34  1  0.673  0.859  0.339  1.0
  O  O35  1  0.789  0.914  0.800  1.0
  O  O36  1  0.676  0.282  0.183  1.0
  O  O37  1  0.805  0.299  0.658  1.0
  O  O38  1  0.702  0.558  0.562  1.0
  O  O39  1  0.202  0.942  0.438  1.0
  O  O40  1  0.176  0.218  0.817  1.0
  O  O41  1  0.517  0.112  0.860  1.0
  O  O42  1  0.123  0.894  0.979  1.0
  O  O43  1  0.173  0.641  0.661  1.0
  O  O44  1  0.711  0.414  0.800  1.0
  O  O45  1  0.695  0.799  0.658  1.0
  O  O46  1  0.983  0.612  0.860  1.0
  O  O47  1  0.377  0.394  0.979  1.0
[/CIF]
.
The material described by LiFe2C2O7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form distorted face-sharing LiO6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(6), and two equivalent O(1) atoms. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(6), and two equivalent O(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(1) and two equivalent Fe(2) atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Fe(1), one Fe(2), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one C(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one C(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one C(2) atom. is represented by the CIF file [CIF]
data_LiFe2C2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.990
_cell_length_b   9.331
_cell_length_c   10.445
_cell_angle_alpha   64.019
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   524.799
_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  0.560  0.241  0.493  1.0
  Li  Li1  1  0.060  0.259  0.507  1.0
  Li  Li2  1  0.940  0.741  0.493  1.0
  Li  Li3  1  0.440  0.759  0.507  1.0
  Fe  Fe4  1  0.385  0.404  0.162  1.0
  Fe  Fe5  1  0.419  0.791  0.988  1.0
  Fe  Fe6  1  0.115  0.904  0.162  1.0
  Fe  Fe7  1  0.081  0.291  0.988  1.0
  Fe  Fe8  1  0.919  0.709  0.012  1.0
  Fe  Fe9  1  0.885  0.096  0.838  1.0
  Fe  Fe10  1  0.581  0.209  0.012  1.0
  Fe  Fe11  1  0.615  0.596  0.838  1.0
  C  C12  1  0.843  0.343  0.226  1.0
  C  C13  1  0.260  0.573  0.333  1.0
  C  C14  1  0.657  0.843  0.226  1.0
  C  C15  1  0.760  0.927  0.667  1.0
  C  C16  1  0.240  0.073  0.333  1.0
  C  C17  1  0.343  0.157  0.774  1.0
  C  C18  1  0.740  0.427  0.667  1.0
  C  C19  1  0.157  0.657  0.774  1.0
  O  O20  1  0.623  0.606  0.021  1.0
  O  O21  1  0.017  0.388  0.140  1.0
  O  O22  1  0.305  0.201  0.342  1.0
  O  O23  1  0.289  0.586  0.200  1.0
  O  O24  1  0.827  0.359  0.339  1.0
  O  O25  1  0.877  0.106  0.021  1.0
  O  O26  1  0.483  0.888  0.140  1.0
  O  O27  1  0.824  0.782  0.183  1.0
  O  O28  1  0.798  0.058  0.562  1.0
  O  O29  1  0.298  0.442  0.438  1.0
  O  O30  1  0.195  0.701  0.342  1.0
  O  O31  1  0.324  0.718  0.817  1.0
  O  O32  1  0.211  0.086  0.200  1.0
  O  O33  1  0.327  0.141  0.661  1.0
  O  O34  1  0.673  0.859  0.339  1.0
  O  O35  1  0.789  0.914  0.800  1.0
  O  O36  1  0.676  0.282  0.183  1.0
  O  O37  1  0.805  0.299  0.658  1.0
  O  O38  1  0.702  0.558  0.562  1.0
  O  O39  1  0.202  0.942  0.438  1.0
  O  O40  1  0.176  0.218  0.817  1.0
  O  O41  1  0.517  0.112  0.860  1.0
  O  O42  1  0.123  0.894  0.979  1.0
  O  O43  1  0.173  0.641  0.661  1.0
  O  O44  1  0.711  0.414  0.800  1.0
  O  O45  1  0.695  0.799  0.658  1.0
  O  O46  1  0.983  0.612  0.860  1.0
  O  O47  1  0.377  0.394  0.979  1.0
[/CIF]
.