The crystal structure described by Li3(FeO3)2 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra, corners with five equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the fifth Li site, Li(5) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(2) atom to form OLi5Fe octahedra that share corners with four equivalent O(1)Li5Fe octahedra,  a cornercorner with one O(3)Li2Fe3 square pyramid,  a cornercorner with one O(6)Li3Fe2 square pyramid, edges with two equivalent O(3)Li2Fe3 square pyramids, edges with two equivalent O(4)Li2Fe3 square pyramids, edges with two equivalent O(6)Li3Fe2 square pyramids, and edges with four equivalent O(2)Li4Fe square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form OLi4Fe square pyramids that share  a cornercorner with one O(3)Li2Fe3 square pyramid,  a cornercorner with one O(6)Li3Fe2 square pyramid, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with four equivalent O(2)Li4Fe square pyramids, edges with four equivalent O(1)Li5Fe octahedra,  an edgeedge with one O(3)Li2Fe3 square pyramid,  an edgeedge with one O(4)Li2Fe3 square pyramid, and  an edgeedge with one O(6)Li3Fe2 square pyramid. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), and two equivalent Fe(2) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(1)Li5Fe octahedra,  a cornercorner with one O(3)Li2Fe3 square pyramid,  a cornercorner with one O(4)Li2Fe3 square pyramid,  a cornercorner with one O(2)Li4Fe square pyramid, corners with three equivalent O(6)Li3Fe2 square pyramids, edges with two equivalent O(1)Li5Fe octahedra,  an edgeedge with one O(3)Li2Fe3 square pyramid,  an edgeedge with one O(6)Li3Fe2 square pyramid,  an edgeedge with one O(2)Li4Fe square pyramid, and edges with two equivalent O(4)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Fe(2), and two equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(3)Li2Fe3 square pyramid,  a cornercorner with one O(4)Li2Fe3 square pyramid,  a cornercorner with one O(6)Li3Fe2 square pyramid, corners with two equivalent O(2)Li4Fe square pyramids, edges with two equivalent O(1)Li5Fe octahedra,  an edgeedge with one O(4)Li2Fe3 square pyramid,  an edgeedge with one O(2)Li4Fe square pyramid, edges with two equivalent O(3)Li2Fe3 square pyramids, and edges with two equivalent O(6)Li3Fe2 square pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Fe(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded to one Li(5), two equivalent Li(1), one Fe(1), and one Fe(2) atom to form OLi3Fe2 square pyramids that share  a cornercorner with one O(1)Li5Fe octahedra,  a cornercorner with one O(4)Li2Fe3 square pyramid,  a cornercorner with one O(6)Li3Fe2 square pyramid,  a cornercorner with one O(2)Li4Fe square pyramid, corners with three equivalent O(3)Li2Fe3 square pyramids, edges with two equivalent O(1)Li5Fe octahedra,  an edgeedge with one O(3)Li2Fe3 square pyramid,  an edgeedge with one O(6)Li3Fe2 square pyramid,  an edgeedge with one O(2)Li4Fe square pyramid, and edges with two equivalent O(4)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 12°. is represented by the CIF file [CIF]
data_Li3(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.540
_cell_length_b   5.869
_cell_length_c   6.010
_cell_angle_alpha   90.891
_cell_angle_beta   104.313
_cell_angle_gamma   76.966
_symmetry_Int_Tables_number   1
_cell_volume   217.532
_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  0.001  0.491  0.484  1.0
  Li  Li1  1  0.333  0.167  0.833  1.0
  Li  Li2  1  0.333  0.667  0.833  1.0
  Li  Li3  1  0.333  0.167  0.333  1.0
  Li  Li4  1  0.333  0.667  0.333  1.0
  Li  Li5  1  0.665  0.842  0.182  1.0
  Fe  Fe6  1  0.007  0.498  0.006  1.0
  Fe  Fe7  1  0.009  0.997  0.015  1.0
  Fe  Fe8  1  0.657  0.336  0.652  1.0
  Fe  Fe9  1  0.660  0.835  0.661  1.0
  O  O10  1  0.368  0.406  0.592  1.0
  O  O11  1  0.376  0.907  0.602  1.0
  O  O12  1  0.691  0.062  0.900  1.0
  O  O13  1  0.680  0.591  0.887  1.0
  O  O14  1  0.291  0.427  0.065  1.0
  O  O15  1  0.299  0.928  0.075  1.0
  O  O16  1  0.668  0.066  0.458  1.0
  O  O17  1  0.671  0.604  0.448  1.0
  O  O18  1  0.975  0.271  0.767  1.0
  O  O19  1  0.986  0.742  0.780  1.0
  O  O20  1  0.999  0.267  0.209  1.0
  O  O21  1  0.996  0.729  0.219  1.0
[/CIF]
.
The crystal structure described by Li3(FeO3)2 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra, corners with five equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the fifth Li site, Li(5) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(2) atom to form OLi5Fe octahedra that share corners with four equivalent O(1)Li5Fe octahedra,  a cornercorner with one O(3)Li2Fe3 square pyramid,  a cornercorner with one O(6)Li3Fe2 square pyramid, edges with two equivalent O(3)Li2Fe3 square pyramids, edges with two equivalent O(4)Li2Fe3 square pyramids, edges with two equivalent O(6)Li3Fe2 square pyramids, and edges with four equivalent O(2)Li4Fe square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form OLi4Fe square pyramids that share  a cornercorner with one O(3)Li2Fe3 square pyramid,  a cornercorner with one O(6)Li3Fe2 square pyramid, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with four equivalent O(2)Li4Fe square pyramids, edges with four equivalent O(1)Li5Fe octahedra,  an edgeedge with one O(3)Li2Fe3 square pyramid,  an edgeedge with one O(4)Li2Fe3 square pyramid, and  an edgeedge with one O(6)Li3Fe2 square pyramid. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), and two equivalent Fe(2) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(1)Li5Fe octahedra,  a cornercorner with one O(3)Li2Fe3 square pyramid,  a cornercorner with one O(4)Li2Fe3 square pyramid,  a cornercorner with one O(2)Li4Fe square pyramid, corners with three equivalent O(6)Li3Fe2 square pyramids, edges with two equivalent O(1)Li5Fe octahedra,  an edgeedge with one O(3)Li2Fe3 square pyramid,  an edgeedge with one O(6)Li3Fe2 square pyramid,  an edgeedge with one O(2)Li4Fe square pyramid, and edges with two equivalent O(4)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Fe(2), and two equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(3)Li2Fe3 square pyramid,  a cornercorner with one O(4)Li2Fe3 square pyramid,  a cornercorner with one O(6)Li3Fe2 square pyramid, corners with two equivalent O(2)Li4Fe square pyramids, edges with two equivalent O(1)Li5Fe octahedra,  an edgeedge with one O(4)Li2Fe3 square pyramid,  an edgeedge with one O(2)Li4Fe square pyramid, edges with two equivalent O(3)Li2Fe3 square pyramids, and edges with two equivalent O(6)Li3Fe2 square pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Fe(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded to one Li(5), two equivalent Li(1), one Fe(1), and one Fe(2) atom to form OLi3Fe2 square pyramids that share  a cornercorner with one O(1)Li5Fe octahedra,  a cornercorner with one O(4)Li2Fe3 square pyramid,  a cornercorner with one O(6)Li3Fe2 square pyramid,  a cornercorner with one O(2)Li4Fe square pyramid, corners with three equivalent O(3)Li2Fe3 square pyramids, edges with two equivalent O(1)Li5Fe octahedra,  an edgeedge with one O(3)Li2Fe3 square pyramid,  an edgeedge with one O(6)Li3Fe2 square pyramid,  an edgeedge with one O(2)Li4Fe square pyramid, and edges with two equivalent O(4)Li2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 12°. is represented by the CIF file [CIF]
data_Li3(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.540
_cell_length_b   5.869
_cell_length_c   6.010
_cell_angle_alpha   90.891
_cell_angle_beta   104.313
_cell_angle_gamma   76.966
_symmetry_Int_Tables_number   1
_cell_volume   217.532
_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  0.001  0.491  0.484  1.0
  Li  Li1  1  0.333  0.167  0.833  1.0
  Li  Li2  1  0.333  0.667  0.833  1.0
  Li  Li3  1  0.333  0.167  0.333  1.0
  Li  Li4  1  0.333  0.667  0.333  1.0
  Li  Li5  1  0.665  0.842  0.182  1.0
  Fe  Fe6  1  0.007  0.498  0.006  1.0
  Fe  Fe7  1  0.009  0.997  0.015  1.0
  Fe  Fe8  1  0.657  0.336  0.652  1.0
  Fe  Fe9  1  0.660  0.835  0.661  1.0
  O  O10  1  0.368  0.406  0.592  1.0
  O  O11  1  0.376  0.907  0.602  1.0
  O  O12  1  0.691  0.062  0.900  1.0
  O  O13  1  0.680  0.591  0.887  1.0
  O  O14  1  0.291  0.427  0.065  1.0
  O  O15  1  0.299  0.928  0.075  1.0
  O  O16  1  0.668  0.066  0.458  1.0
  O  O17  1  0.671  0.604  0.448  1.0
  O  O18  1  0.975  0.271  0.767  1.0
  O  O19  1  0.986  0.742  0.780  1.0
  O  O20  1  0.999  0.267  0.209  1.0
  O  O21  1  0.996  0.729  0.219  1.0
[/CIF]
.