The crystal structure described by LiFe3O4 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third Fe site, Fe(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form OLi2Fe4 octahedra that share corners with six equivalent O(1)Li2Fe4 octahedra, edges with four equivalent O(1)Li2Fe4 octahedra, and edges with eight equivalent O(2)LiFe5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Fe(2), two equivalent Fe(1), and two equivalent Fe(3) atoms to form OLiFe5 octahedra that share corners with six equivalent O(2)LiFe5 octahedra, edges with four equivalent O(2)LiFe5 octahedra, and edges with eight equivalent O(1)Li2Fe4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.062
_cell_length_b   5.176
_cell_length_c   5.211
_cell_angle_alpha   107.152
_cell_angle_beta   90.617
_cell_angle_gamma   89.976
_symmetry_Int_Tables_number   1
_cell_volume   78.907
_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
  Li  Li0  1  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.006  0.758  0.253  1.0
  O  O5  1  0.489  0.764  0.776  1.0
  O  O6  1  0.511  0.236  0.224  1.0
  O  O7  1  0.994  0.242  0.747  1.0
[/CIF]
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The crystal structure described by LiFe3O4 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third Fe site, Fe(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form OLi2Fe4 octahedra that share corners with six equivalent O(1)Li2Fe4 octahedra, edges with four equivalent O(1)Li2Fe4 octahedra, and edges with eight equivalent O(2)LiFe5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Fe(2), two equivalent Fe(1), and two equivalent Fe(3) atoms to form OLiFe5 octahedra that share corners with six equivalent O(2)LiFe5 octahedra, edges with four equivalent O(2)LiFe5 octahedra, and edges with eight equivalent O(1)Li2Fe4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.062
_cell_length_b   5.176
_cell_length_c   5.211
_cell_angle_alpha   107.152
_cell_angle_beta   90.617
_cell_angle_gamma   89.976
_symmetry_Int_Tables_number   1
_cell_volume   78.907
_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
  Li  Li0  1  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.006  0.758  0.253  1.0
  O  O5  1  0.489  0.764  0.776  1.0
  O  O6  1  0.511  0.236  0.224  1.0
  O  O7  1  0.994  0.242  0.747  1.0
[/CIF]
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