The crystal structure described by Li2FeO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pnna space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with six equivalent Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-51°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLi4Fe2 pentagonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLi4Fe2 pentagonal pyramids. is represented by the CIF file [CIF]
data_Li2FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.980
_cell_length_b   5.027
_cell_length_c   8.555
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.121
_cell_formula_units_Z   4
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  0.250  0.000  0.575  1.0
  Li  Li1  1  0.250  0.500  0.238  1.0
  Li  Li2  1  0.250  0.000  0.262  1.0
  Li  Li3  1  0.250  0.500  0.925  1.0
  Li  Li4  1  0.750  0.500  0.075  1.0
  Li  Li5  1  0.750  0.000  0.425  1.0
  Li  Li6  1  0.750  0.500  0.762  1.0
  Li  Li7  1  0.750  0.000  0.738  1.0
  Fe  Fe8  1  0.250  0.000  0.909  1.0
  Fe  Fe9  1  0.250  0.500  0.591  1.0
  Fe  Fe10  1  0.750  0.500  0.409  1.0
  Fe  Fe11  1  0.750  0.000  0.091  1.0
  O  O12  1  0.894  0.250  0.250  1.0
  O  O13  1  0.927  0.218  0.924  1.0
  O  O14  1  0.927  0.282  0.576  1.0
  O  O15  1  0.073  0.782  0.076  1.0
  O  O16  1  0.073  0.718  0.424  1.0
  O  O17  1  0.106  0.750  0.750  1.0
  O  O18  1  0.394  0.250  0.750  1.0
  O  O19  1  0.427  0.282  0.424  1.0
  O  O20  1  0.427  0.218  0.076  1.0
  O  O21  1  0.573  0.718  0.576  1.0
  O  O22  1  0.573  0.782  0.924  1.0
  O  O23  1  0.606  0.750  0.250  1.0
[/CIF]
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The crystal structure described by Li2FeO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pnna space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with six equivalent Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-51°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLi4Fe2 pentagonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLi4Fe2 pentagonal pyramids. is represented by the CIF file [CIF]
data_Li2FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.980
_cell_length_b   5.027
_cell_length_c   8.555
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.121
_cell_formula_units_Z   4
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  0.250  0.000  0.575  1.0
  Li  Li1  1  0.250  0.500  0.238  1.0
  Li  Li2  1  0.250  0.000  0.262  1.0
  Li  Li3  1  0.250  0.500  0.925  1.0
  Li  Li4  1  0.750  0.500  0.075  1.0
  Li  Li5  1  0.750  0.000  0.425  1.0
  Li  Li6  1  0.750  0.500  0.762  1.0
  Li  Li7  1  0.750  0.000  0.738  1.0
  Fe  Fe8  1  0.250  0.000  0.909  1.0
  Fe  Fe9  1  0.250  0.500  0.591  1.0
  Fe  Fe10  1  0.750  0.500  0.409  1.0
  Fe  Fe11  1  0.750  0.000  0.091  1.0
  O  O12  1  0.894  0.250  0.250  1.0
  O  O13  1  0.927  0.218  0.924  1.0
  O  O14  1  0.927  0.282  0.576  1.0
  O  O15  1  0.073  0.782  0.076  1.0
  O  O16  1  0.073  0.718  0.424  1.0
  O  O17  1  0.106  0.750  0.750  1.0
  O  O18  1  0.394  0.250  0.750  1.0
  O  O19  1  0.427  0.282  0.424  1.0
  O  O20  1  0.427  0.218  0.076  1.0
  O  O21  1  0.573  0.718  0.576  1.0
  O  O22  1  0.573  0.782  0.924  1.0
  O  O23  1  0.606  0.750  0.250  1.0
[/CIF]
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