The compound described by LiFe2C2O7 crystallizes in the trigonal P31c space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra and corners with three equivalent Fe(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3) and three equivalent O(2) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and  a cornercorner with one Fe(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. In the second Fe site, Fe(2) is bonded to one O(3) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and  a cornercorner with one Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one C(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Fe(1) and one Fe(2) atom. is represented by the CIF file [CIF]
data_LiFe2C2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.872
_cell_length_b   4.872
_cell_length_c   15.966
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   328.207
_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  0.000  0.000  0.989  1.0
  Li  Li1  1  0.000  0.000  0.489  1.0
  Fe  Fe2  1  0.333  0.667  0.865  1.0
  Fe  Fe3  1  0.333  0.667  0.635  1.0
  Fe  Fe4  1  0.667  0.333  0.365  1.0
  Fe  Fe5  1  0.667  0.333  0.135  1.0
  C  C6  1  0.667  0.333  0.918  1.0
  C  C7  1  0.667  0.333  0.587  1.0
  C  C8  1  0.333  0.667  0.418  1.0
  C  C9  1  0.333  0.667  0.087  1.0
  O  O10  1  0.918  0.600  0.586  1.0
  O  O11  1  0.600  0.918  0.086  1.0
  O  O12  1  0.683  0.605  0.917  1.0
  O  O13  1  0.605  0.683  0.417  1.0
  O  O14  1  0.923  0.317  0.917  1.0
  O  O15  1  0.317  0.923  0.417  1.0
  O  O16  1  0.667  0.333  0.244  1.0
  O  O17  1  0.333  0.667  0.744  1.0
  O  O18  1  0.682  0.082  0.586  1.0
  O  O19  1  0.082  0.682  0.086  1.0
  O  O20  1  0.400  0.318  0.586  1.0
  O  O21  1  0.318  0.400  0.086  1.0
  O  O22  1  0.395  0.077  0.917  1.0
  O  O23  1  0.077  0.395  0.417  1.0
[/CIF]
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The compound described by LiFe2C2O7 crystallizes in the trigonal P31c space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra and corners with three equivalent Fe(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3) and three equivalent O(2) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and  a cornercorner with one Fe(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. In the second Fe site, Fe(2) is bonded to one O(3) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and  a cornercorner with one Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one C(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Fe(1) and one Fe(2) atom. is represented by the CIF file [CIF]
data_LiFe2C2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.872
_cell_length_b   4.872
_cell_length_c   15.966
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   328.207
_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  0.000  0.000  0.989  1.0
  Li  Li1  1  0.000  0.000  0.489  1.0
  Fe  Fe2  1  0.333  0.667  0.865  1.0
  Fe  Fe3  1  0.333  0.667  0.635  1.0
  Fe  Fe4  1  0.667  0.333  0.365  1.0
  Fe  Fe5  1  0.667  0.333  0.135  1.0
  C  C6  1  0.667  0.333  0.918  1.0
  C  C7  1  0.667  0.333  0.587  1.0
  C  C8  1  0.333  0.667  0.418  1.0
  C  C9  1  0.333  0.667  0.087  1.0
  O  O10  1  0.918  0.600  0.586  1.0
  O  O11  1  0.600  0.918  0.086  1.0
  O  O12  1  0.683  0.605  0.917  1.0
  O  O13  1  0.605  0.683  0.417  1.0
  O  O14  1  0.923  0.317  0.917  1.0
  O  O15  1  0.317  0.923  0.417  1.0
  O  O16  1  0.667  0.333  0.244  1.0
  O  O17  1  0.333  0.667  0.744  1.0
  O  O18  1  0.682  0.082  0.586  1.0
  O  O19  1  0.082  0.682  0.086  1.0
  O  O20  1  0.400  0.318  0.586  1.0
  O  O21  1  0.318  0.400  0.086  1.0
  O  O22  1  0.395  0.077  0.917  1.0
  O  O23  1  0.077  0.395  0.417  1.0
[/CIF]
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