The structure described by Li3FeO4 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the second Li site, Li(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third Li site, Li(3) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Fe(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with six equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with four equivalent O(2)Li5Fe octahedra, and edges with four equivalent O(4)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Fe(1) atom to form OLi5Fe octahedra that share corners with six equivalent O(4)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, edges with two equivalent O(4)Li5Fe octahedra, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(3)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with six equivalent O(1)Li4Fe2 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with four equivalent O(2)Li5Fe octahedra, and edges with four equivalent O(4)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Fe(1) atom to form OLi5Fe octahedra that share corners with six equivalent O(2)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, edges with two equivalent O(4)Li5Fe octahedra, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(3)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.024
_cell_length_b   10.201
_cell_length_c   9.776
_cell_angle_alpha   16.454
_cell_angle_beta   29.313
_cell_angle_gamma   33.231
_symmetry_Int_Tables_number   1
_cell_volume   69.480
_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  0.004  0.994  0.004  1.0
  Li  Li1  1  0.989  0.493  0.010  1.0
  Li  Li2  1  0.503  0.996  0.501  1.0
  Fe  Fe3  1  0.505  0.493  0.505  1.0
  O  O4  1  0.275  0.992  0.236  1.0
  O  O5  1  0.191  0.491  0.278  1.0
  O  O6  1  0.734  0.994  0.775  1.0
  O  O7  1  0.822  0.496  0.729  1.0
[/CIF]
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The structure described by Li3FeO4 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the second Li site, Li(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third Li site, Li(3) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Fe(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with six equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with four equivalent O(2)Li5Fe octahedra, and edges with four equivalent O(4)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Fe(1) atom to form OLi5Fe octahedra that share corners with six equivalent O(4)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, edges with two equivalent O(4)Li5Fe octahedra, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(3)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with six equivalent O(1)Li4Fe2 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with four equivalent O(2)Li5Fe octahedra, and edges with four equivalent O(4)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Fe(1) atom to form OLi5Fe octahedra that share corners with six equivalent O(2)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, edges with two equivalent O(4)Li5Fe octahedra, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(3)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.024
_cell_length_b   10.201
_cell_length_c   9.776
_cell_angle_alpha   16.454
_cell_angle_beta   29.313
_cell_angle_gamma   33.231
_symmetry_Int_Tables_number   1
_cell_volume   69.480
_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  0.004  0.994  0.004  1.0
  Li  Li1  1  0.989  0.493  0.010  1.0
  Li  Li2  1  0.503  0.996  0.501  1.0
  Fe  Fe3  1  0.505  0.493  0.505  1.0
  O  O4  1  0.275  0.992  0.236  1.0
  O  O5  1  0.191  0.491  0.278  1.0
  O  O6  1  0.734  0.994  0.775  1.0
  O  O7  1  0.822  0.496  0.729  1.0
[/CIF]
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