The compound described by LiFe2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with five equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and edges with five equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Fe(1) and three equivalent Fe(2) atoms to form OFe6 octahedra that share corners with three equivalent O(2)Li3Fe3 octahedra, corners with three equivalent O(3)Li3Fe3 octahedra, edges with three equivalent O(2)Li3Fe3 octahedra, edges with three equivalent O(3)Li3Fe3 octahedra, and edges with six equivalent O(1)Fe6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second O site, O(2) is bonded to three equivalent Li(1), one Fe(1), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(3)Li3Fe3 octahedra, edges with three equivalent O(1)Fe6 octahedra, edges with four equivalent O(2)Li3Fe3 octahedra, and edges with five equivalent O(3)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third O site, O(3) is bonded to three equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(2)Li3Fe3 octahedra, edges with three equivalent O(1)Fe6 octahedra, edges with four equivalent O(3)Li3Fe3 octahedra, and edges with five equivalent O(2)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.048
_cell_length_b   3.054
_cell_length_c   7.410
_cell_angle_alpha   88.669
_cell_angle_beta   89.991
_cell_angle_gamma   119.928
_symmetry_Int_Tables_number   1
_cell_volume   59.760
_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  0.667  0.333  0.182  1.0
  Fe  Fe1  1  0.333  0.667  0.818  1.0
  Li  Li2  1  0.000  0.001  0.500  1.0
  O  O3  1  0.000  0.000  1.000  1.0
  O  O4  1  0.659  0.319  0.680  1.0
  O  O5  1  0.340  0.681  0.320  1.0
[/CIF]
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The compound described by LiFe2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with five equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and edges with five equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Fe(1) and three equivalent Fe(2) atoms to form OFe6 octahedra that share corners with three equivalent O(2)Li3Fe3 octahedra, corners with three equivalent O(3)Li3Fe3 octahedra, edges with three equivalent O(2)Li3Fe3 octahedra, edges with three equivalent O(3)Li3Fe3 octahedra, and edges with six equivalent O(1)Fe6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second O site, O(2) is bonded to three equivalent Li(1), one Fe(1), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(3)Li3Fe3 octahedra, edges with three equivalent O(1)Fe6 octahedra, edges with four equivalent O(2)Li3Fe3 octahedra, and edges with five equivalent O(3)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third O site, O(3) is bonded to three equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(2)Li3Fe3 octahedra, edges with three equivalent O(1)Fe6 octahedra, edges with four equivalent O(3)Li3Fe3 octahedra, and edges with five equivalent O(2)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.048
_cell_length_b   3.054
_cell_length_c   7.410
_cell_angle_alpha   88.669
_cell_angle_beta   89.991
_cell_angle_gamma   119.928
_symmetry_Int_Tables_number   1
_cell_volume   59.760
_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  0.667  0.333  0.182  1.0
  Fe  Fe1  1  0.333  0.667  0.818  1.0
  Li  Li2  1  0.000  0.001  0.500  1.0
  O  O3  1  0.000  0.000  1.000  1.0
  O  O4  1  0.659  0.319  0.680  1.0
  O  O5  1  0.340  0.681  0.320  1.0
[/CIF]
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