The crystal structure 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 two equivalent O(1), two equivalent O(2), 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, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)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 13-14°. 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 distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)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 two equivalent O(1), two equivalent O(2), 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, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)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 14-15°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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, 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 three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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, 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 three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. There are three inequivalent O sites. In the first O site, O(1) 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 edge and corner-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 edge and corner-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(1), and one Fe(2) atom to form a mixture of edge and corner-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   5.045
_cell_length_b   5.055
_cell_length_c   5.073
_cell_angle_alpha   80.413
_cell_angle_beta   60.203
_cell_angle_gamma   70.413
_symmetry_Int_Tables_number   1
_cell_volume   105.751
_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  0.836  0.500  0.827  1.0
  Fe  Fe1  1  0.171  0.500  0.158  1.0
  Li  Li2  1  0.989  1.000  0.521  1.0
  Li  Li3  1  0.650  1.000  0.199  1.0
  Li  Li4  1  0.351  0.000  0.798  1.0
  O  O5  1  0.790  0.736  0.509  1.0
  O  O6  1  0.201  0.264  0.509  1.0
  O  O7  1  0.423  0.726  0.115  1.0
  O  O8  1  0.961  0.274  0.115  1.0
  O  O9  1  0.595  0.266  0.874  1.0
  O  O10  1  0.031  0.734  0.874  1.0
[/CIF]
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The crystal structure 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 two equivalent O(1), two equivalent O(2), 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, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)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 13-14°. 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 distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)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 two equivalent O(1), two equivalent O(2), 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, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)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 14-15°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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, 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 three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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, 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 three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. There are three inequivalent O sites. In the first O site, O(1) 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 edge and corner-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 edge and corner-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(1), and one Fe(2) atom to form a mixture of edge and corner-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   5.045
_cell_length_b   5.055
_cell_length_c   5.073
_cell_angle_alpha   80.413
_cell_angle_beta   60.203
_cell_angle_gamma   70.413
_symmetry_Int_Tables_number   1
_cell_volume   105.751
_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  0.836  0.500  0.827  1.0
  Fe  Fe1  1  0.171  0.500  0.158  1.0
  Li  Li2  1  0.989  1.000  0.521  1.0
  Li  Li3  1  0.650  1.000  0.199  1.0
  Li  Li4  1  0.351  0.000  0.798  1.0
  O  O5  1  0.790  0.736  0.509  1.0
  O  O6  1  0.201  0.264  0.509  1.0
  O  O7  1  0.423  0.726  0.115  1.0
  O  O8  1  0.961  0.274  0.115  1.0
  O  O9  1  0.595  0.266  0.874  1.0
  O  O10  1  0.031  0.734  0.874  1.0
[/CIF]
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