The crystal structure described by Li(Fe2O3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Fe(3), one Fe(5), one O(1), one O(10), one O(7), and one O(8) atom. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(3), one O(4), one O(5), and one O(9) atom to form a mixture of corner and face-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 44-74°. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(2), one O(3), one O(4), and one O(6) atom to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 54-74°. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(10), one O(12), one O(2), one O(3), and one O(7) atom. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(11), one O(2), one O(4), one O(8), and one O(9) atom to form a mixture of distorted corner, edge, and face-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 54-70°. In the fifth Fe site, Fe(5) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(11), one O(5), one O(7), one O(8), and one O(9) atom. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(12), one O(2), one O(6), one O(7), and one O(8) atom to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-70°. In the seventh Fe site, Fe(7) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(3), one O(5), one O(6), and one O(7) atom. In the eighth Fe site, Fe(8) is bonded to one O(11), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 44-70°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Fe(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded to one Fe(2), one Fe(3), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(7) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the fourth O site, O(4) is bonded to one Fe(1), one Fe(2), one Fe(4), and one Fe(8) atom to form distorted corner-sharing OFe4 tetrahedra. In the fifth O site, O(5) is bonded to one Fe(1), one Fe(5), one Fe(7), and one Fe(8) atom to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the sixth O site, O(6) is bonded to one Fe(2), one Fe(6), one Fe(7), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(1), one Fe(3), one Fe(5), one Fe(6), and one Fe(7) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Fe(4), one Fe(5), one Fe(6), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a see-saw-like geometry to one Fe(1), one Fe(4), one Fe(5), and one Fe(8) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom. In the eleventh O site, O(11) is bonded to one Fe(1), one Fe(4), one Fe(5), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(Fe2O3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.261
_cell_length_b   5.359
_cell_length_c   7.666
_cell_angle_alpha   89.228
_cell_angle_beta   88.260
_cell_angle_gamma   89.420
_symmetry_Int_Tables_number   1
_cell_volume   216.021
_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  0.606  0.386  0.696  1.0
  Fe  Fe1  1  0.254  0.533  0.105  1.0
  Fe  Fe2  1  0.254  0.029  0.385  1.0
  Fe  Fe3  1  0.206  0.476  0.595  1.0
  Fe  Fe4  1  0.258  0.972  0.886  1.0
  Fe  Fe5  1  0.771  0.492  0.929  1.0
  Fe  Fe6  1  0.751  0.956  0.607  1.0
  Fe  Fe7  1  0.736  0.536  0.374  1.0
  Fe  Fe8  1  0.759  0.036  0.111  1.0
  O  O9  1  0.387  0.595  0.842  1.0
  O  O10  1  0.102  0.104  0.650  1.0
  O  O11  1  0.097  0.400  0.346  1.0
  O  O12  1  0.411  0.893  0.156  1.0
  O  O13  1  0.598  0.391  0.164  1.0
  O  O14  1  0.895  0.898  0.349  1.0
  O  O15  1  0.874  0.606  0.652  1.0
  O  O16  1  0.613  0.092  0.840  1.0
  O  O17  1  0.980  0.771  0.011  1.0
  O  O18  1  0.542  0.244  0.494  1.0
  O  O19  1  0.061  0.249  0.009  1.0
  O  O20  1  0.444  0.742  0.498  1.0
[/CIF]
.
The crystal structure described by Li(Fe2O3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Fe(3), one Fe(5), one O(1), one O(10), one O(7), and one O(8) atom. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(3), one O(4), one O(5), and one O(9) atom to form a mixture of corner and face-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 44-74°. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(2), one O(3), one O(4), and one O(6) atom to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 54-74°. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(10), one O(12), one O(2), one O(3), and one O(7) atom. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(11), one O(2), one O(4), one O(8), and one O(9) atom to form a mixture of distorted corner, edge, and face-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 54-70°. In the fifth Fe site, Fe(5) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(11), one O(5), one O(7), one O(8), and one O(9) atom. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(12), one O(2), one O(6), one O(7), and one O(8) atom to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 50-70°. In the seventh Fe site, Fe(7) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(3), one O(5), one O(6), and one O(7) atom. In the eighth Fe site, Fe(8) is bonded to one O(11), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 44-70°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Fe(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded to one Fe(2), one Fe(3), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(7) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the fourth O site, O(4) is bonded to one Fe(1), one Fe(2), one Fe(4), and one Fe(8) atom to form distorted corner-sharing OFe4 tetrahedra. In the fifth O site, O(5) is bonded to one Fe(1), one Fe(5), one Fe(7), and one Fe(8) atom to form a mixture of corner and edge-sharing OFe4 tetrahedra. In the sixth O site, O(6) is bonded to one Fe(2), one Fe(6), one Fe(7), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(1), one Fe(3), one Fe(5), one Fe(6), and one Fe(7) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Fe(4), one Fe(5), one Fe(6), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a see-saw-like geometry to one Fe(1), one Fe(4), one Fe(5), and one Fe(8) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(1), one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom. In the eleventh O site, O(11) is bonded to one Fe(1), one Fe(4), one Fe(5), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(Fe2O3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.261
_cell_length_b   5.359
_cell_length_c   7.666
_cell_angle_alpha   89.228
_cell_angle_beta   88.260
_cell_angle_gamma   89.420
_symmetry_Int_Tables_number   1
_cell_volume   216.021
_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  0.606  0.386  0.696  1.0
  Fe  Fe1  1  0.254  0.533  0.105  1.0
  Fe  Fe2  1  0.254  0.029  0.385  1.0
  Fe  Fe3  1  0.206  0.476  0.595  1.0
  Fe  Fe4  1  0.258  0.972  0.886  1.0
  Fe  Fe5  1  0.771  0.492  0.929  1.0
  Fe  Fe6  1  0.751  0.956  0.607  1.0
  Fe  Fe7  1  0.736  0.536  0.374  1.0
  Fe  Fe8  1  0.759  0.036  0.111  1.0
  O  O9  1  0.387  0.595  0.842  1.0
  O  O10  1  0.102  0.104  0.650  1.0
  O  O11  1  0.097  0.400  0.346  1.0
  O  O12  1  0.411  0.893  0.156  1.0
  O  O13  1  0.598  0.391  0.164  1.0
  O  O14  1  0.895  0.898  0.349  1.0
  O  O15  1  0.874  0.606  0.652  1.0
  O  O16  1  0.613  0.092  0.840  1.0
  O  O17  1  0.980  0.771  0.011  1.0
  O  O18  1  0.542  0.244  0.494  1.0
  O  O19  1  0.061  0.249  0.009  1.0
  O  O20  1  0.444  0.742  0.498  1.0
[/CIF]
.