The material described by Li3(FeO3)2 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent 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(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-16°. 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 Fe(3), and one Fe(4) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(4) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(4) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. is represented by the CIF card [CIF]
data_Li3(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.042
_cell_length_b   5.058
_cell_length_c   5.062
_cell_angle_alpha   80.398
_cell_angle_beta   70.435
_cell_angle_gamma   60.126
_symmetry_Int_Tables_number   1
_cell_volume   105.491
_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  0.168  0.163  0.500  1.0
  Fe  Fe1  1  0.832  0.836  0.500  1.0
  Li  Li2  1  0.998  0.505  1.000  1.0
  Li  Li3  1  0.350  0.800  0.000  1.0
  Li  Li4  1  0.650  0.201  0.000  1.0
  O  O5  1  0.206  0.499  0.265  1.0
  O  O6  1  0.795  0.499  0.735  1.0
  O  O7  1  0.588  0.877  0.269  1.0
  O  O8  1  0.035  0.877  0.730  1.0
  O  O9  1  0.413  0.121  0.730  1.0
  O  O10  1  0.966  0.121  0.270  1.0
[/CIF]
.
The material described by Li3(FeO3)2 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent 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(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-16°. 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 Fe(3), and one Fe(4) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(4) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Fe(2), and one Fe(3) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(4) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. is represented by the CIF card [CIF]
data_Li3(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.042
_cell_length_b   5.058
_cell_length_c   5.062
_cell_angle_alpha   80.398
_cell_angle_beta   70.435
_cell_angle_gamma   60.126
_symmetry_Int_Tables_number   1
_cell_volume   105.491
_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  0.168  0.163  0.500  1.0
  Fe  Fe1  1  0.832  0.836  0.500  1.0
  Li  Li2  1  0.998  0.505  1.000  1.0
  Li  Li3  1  0.350  0.800  0.000  1.0
  Li  Li4  1  0.650  0.201  0.000  1.0
  O  O5  1  0.206  0.499  0.265  1.0
  O  O6  1  0.795  0.499  0.735  1.0
  O  O7  1  0.588  0.877  0.269  1.0
  O  O8  1  0.035  0.877  0.730  1.0
  O  O9  1  0.413  0.121  0.730  1.0
  O  O10  1  0.966  0.121  0.270  1.0
[/CIF]
.