The material described by Li2Fe3O10 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(5), and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 27°. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a water-like geometry to one Li(1) and one O(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Li2Fe3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.926
_cell_length_b   5.078
_cell_length_c   7.777
_cell_angle_alpha   98.102
_cell_angle_beta   104.155
_cell_angle_gamma   104.882
_symmetry_Int_Tables_number   1
_cell_volume   177.944
_cell_formula_units_Z   1
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  0.323  0.758  0.405  1.0
  Li  Li1  1  0.677  0.242  0.595  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.678  0.879  0.881  1.0
  Fe  Fe4  1  0.322  0.121  0.119  1.0
  O  O5  1  0.056  0.164  0.892  1.0
  O  O6  1  0.336  0.762  0.981  1.0
  O  O7  1  0.060  0.127  0.523  1.0
  O  O8  1  0.498  0.900  0.666  1.0
  O  O9  1  0.241  0.451  0.208  1.0
  O  O10  1  0.759  0.549  0.792  1.0
  O  O11  1  0.502  0.100  0.334  1.0
  O  O12  1  0.940  0.873  0.477  1.0
  O  O13  1  0.664  0.238  0.019  1.0
  O  O14  1  0.944  0.836  0.108  1.0
[/CIF]
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The material described by Li2Fe3O10 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(5), and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 27°. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded in a water-like geometry to one Li(1) and one O(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Li2Fe3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.926
_cell_length_b   5.078
_cell_length_c   7.777
_cell_angle_alpha   98.102
_cell_angle_beta   104.155
_cell_angle_gamma   104.882
_symmetry_Int_Tables_number   1
_cell_volume   177.944
_cell_formula_units_Z   1
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  0.323  0.758  0.405  1.0
  Li  Li1  1  0.677  0.242  0.595  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.678  0.879  0.881  1.0
  Fe  Fe4  1  0.322  0.121  0.119  1.0
  O  O5  1  0.056  0.164  0.892  1.0
  O  O6  1  0.336  0.762  0.981  1.0
  O  O7  1  0.060  0.127  0.523  1.0
  O  O8  1  0.498  0.900  0.666  1.0
  O  O9  1  0.241  0.451  0.208  1.0
  O  O10  1  0.759  0.549  0.792  1.0
  O  O11  1  0.502  0.100  0.334  1.0
  O  O12  1  0.940  0.873  0.477  1.0
  O  O13  1  0.664  0.238  0.019  1.0
  O  O14  1  0.944  0.836  0.108  1.0
[/CIF]
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