The crystal structure described by Li3(FeO3)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-17°. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-15°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), and two equivalent Fe(2) atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), and two equivalent Fe(2) atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(4), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.011
_cell_length_b   5.071
_cell_length_c   5.120
_cell_angle_alpha   99.799
_cell_angle_beta   101.178
_cell_angle_gamma   119.292
_symmetry_Int_Tables_number   1
_cell_volume   105.832
_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
  Fe  Fe0  1  0.833  0.668  0.500  1.0
  Fe  Fe1  1  0.167  0.332  0.500  1.0
  Li  Li2  1  1.000  0.500  1.000  1.0
  Li  Li3  1  0.658  0.854  0.993  1.0
  Li  Li4  1  0.342  0.145  0.007  1.0
  O  O5  1  0.801  0.295  0.264  1.0
  O  O6  1  0.199  0.705  0.737  1.0
  O  O7  1  0.425  0.543  0.272  1.0
  O  O8  1  0.958  0.082  0.731  1.0
  O  O9  1  0.575  0.457  0.728  1.0
  O  O10  1  0.042  0.918  0.269  1.0
[/CIF]
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The crystal structure described by Li3(FeO3)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-17°. In the second Fe site, Fe(2) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-15°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), and two equivalent Fe(2) atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), and two equivalent Fe(2) atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(4), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.011
_cell_length_b   5.071
_cell_length_c   5.120
_cell_angle_alpha   99.799
_cell_angle_beta   101.178
_cell_angle_gamma   119.292
_symmetry_Int_Tables_number   1
_cell_volume   105.832
_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
  Fe  Fe0  1  0.833  0.668  0.500  1.0
  Fe  Fe1  1  0.167  0.332  0.500  1.0
  Li  Li2  1  1.000  0.500  1.000  1.0
  Li  Li3  1  0.658  0.854  0.993  1.0
  Li  Li4  1  0.342  0.145  0.007  1.0
  O  O5  1  0.801  0.295  0.264  1.0
  O  O6  1  0.199  0.705  0.737  1.0
  O  O7  1  0.425  0.543  0.272  1.0
  O  O8  1  0.958  0.082  0.731  1.0
  O  O9  1  0.575  0.457  0.728  1.0
  O  O10  1  0.042  0.918  0.269  1.0
[/CIF]
.