The material described by Li3Fe5O12 is Corundum-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(15), one O(23), one O(4), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Fe(7)O6 octahedra,  a cornercorner with one Fe(8)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra,  an edgeedge with one Fe(7)O6 octahedra, and  an edgeedge with one Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the second Li site, Li(2) is bonded to one O(13), one O(15), one O(18), one O(4), one O(6), and one O(7) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and edges with three equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(18), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. In the fourth Li site, Li(4) is bonded to one O(12), one O(16), one O(2), one O(21), one O(22), and one O(3) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(10)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(9)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(10)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the fifth Li site, Li(5) is bonded to one O(12), one O(14), one O(17), one O(21), one O(22), and one O(24) atom to form LiO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Fe(10)O6 octahedra, and edges with three equivalent Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the sixth Li site, Li(6) is bonded to one O(14), one O(17), one O(19), one O(20), one O(24), and one O(5) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Fe(10)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Fe(7)O6 octahedra,  a cornercorner with one Fe(8)O6 octahedra,  a cornercorner with one Fe(9)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(10)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra,  an edgeedge with one Fe(7)O6 octahedra,  an edgeedge with one Fe(8)O6 octahedra, and  an edgeedge with one Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(11), one O(16), one O(2), and one O(3) atom to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(16), one O(2), and one O(3) atom to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(11), one O(16), one O(2), and one O(3) atom to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-16°. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(15), one O(18), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the fifth Fe site, Fe(5) is bonded to one O(13), one O(15), one O(18), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the sixth Fe site, Fe(6) is bonded to one O(19), one O(20), one O(23), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Fe(7)O6 octahedra, and edges with three equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the seventh Fe site, Fe(7) is bonded to one O(19), one O(20), one O(23), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Fe(6)O6 octahedra, and edges with three equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the eighth Fe site, Fe(8) is bonded to one O(19), one O(20), one O(23), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Fe(6)O6 octahedra, and edges with three equivalent Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the ninth Fe site, Fe(9) is bonded to one O(12), one O(14), one O(17), one O(21), one O(22), and one O(24) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with three equivalent Fe(10)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the tenth Fe site, Fe(10) is bonded to one O(12), one O(14), one O(17), one O(21), one O(22), and one O(24) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with three equivalent Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(4), and one Fe(5) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(6), one Fe(6), one Fe(7), and one Fe(8) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(4), and one Fe(5) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(4), and one Fe(5) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(6), one Fe(7), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(6), one Fe(7), and one Fe(8) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one Fe(10), and one Fe(9) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(4), and one Fe(5) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(5), one Li(6), one Fe(10), and one Fe(9) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(4), and one Fe(5) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Li(5), one Li(6), one Fe(10), and one Fe(9) atom. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(4), and one Fe(5) atom. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Li(6), one Fe(6), one Fe(7), and one Fe(8) atom. In the twentieth O site, O(20) is bonded in a rectangular see-saw-like geometry to one Li(6), one Fe(6), one Fe(7), and one Fe(8) atom. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one Fe(10), and one Fe(9) atom. In the twenty-second O site, O(22) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one Fe(10), and one Fe(9) atom. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(6), one Fe(7), and one Fe(8) atom. In the twenty-fourth O site, O(24) is bonded in a rectangular see-saw-like geometry to one Li(5), one Li(6), one Fe(10), and one Fe(9) atom. is represented by the CIF file [CIF]
data_Li3Fe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.025
_cell_length_b   5.029
_cell_length_c   20.166
_cell_angle_alpha   88.036
_cell_angle_beta   94.310
_cell_angle_gamma   119.929
_symmetry_Int_Tables_number   1
_cell_volume   440.382
_cell_formula_units_Z   2
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  0.657  0.816  0.498  1.0
  Li  Li1  1  0.623  0.498  0.375  1.0
  Li  Li2  1  0.896  0.812  0.252  1.0
  Li  Li3  1  0.488  0.504  0.998  1.0
  Li  Li4  1  0.121  0.501  0.875  1.0
  Li  Li5  1  0.407  0.820  0.752  1.0
  Fe  Fe6  1  0.537  0.830  0.125  1.0
  Fe  Fe7  1  0.871  0.496  0.125  1.0
  Fe  Fe8  1  0.204  0.163  0.125  1.0
  Fe  Fe9  1  0.294  0.840  0.375  1.0
  Fe  Fe10  1  0.964  0.179  0.375  1.0
  Fe  Fe11  1  0.040  0.829  0.625  1.0
  Fe  Fe12  1  0.373  0.495  0.625  1.0
  Fe  Fe13  1  0.706  0.163  0.625  1.0
  Fe  Fe14  1  0.803  0.841  0.875  1.0
  Fe  Fe15  1  0.463  0.172  0.875  1.0
  O  O16  1  0.204  0.809  0.175  1.0
  O  O17  1  0.542  0.177  0.075  1.0
  O  O18  1  0.205  0.516  0.074  1.0
  O  O19  1  0.645  0.134  0.426  1.0
  O  O20  1  0.700  0.830  0.676  1.0
  O  O21  1  0.620  0.878  0.325  1.0
  O  O22  1  0.975  0.515  0.325  1.0
  O  O23  1  0.009  0.167  0.575  1.0
  O  O24  1  0.670  0.490  0.574  1.0
  O  O25  1  0.576  0.520  0.176  1.0
  O  O26  1  0.865  0.149  0.175  1.0
  O  O27  1  0.155  0.151  0.925  1.0
  O  O28  1  0.290  0.517  0.425  1.0
  O  O29  1  0.124  0.868  0.825  1.0
  O  O30  1  0.006  0.879  0.425  1.0
  O  O31  1  0.833  0.807  0.074  1.0
  O  O32  1  0.485  0.513  0.825  1.0
  O  O33  1  0.237  0.133  0.323  1.0
  O  O34  1  0.071  0.492  0.676  1.0
  O  O35  1  0.409  0.169  0.675  1.0
  O  O36  1  0.774  0.506  0.926  1.0
  O  O37  1  0.517  0.868  0.925  1.0
  O  O38  1  0.379  0.828  0.574  1.0
  O  O39  1  0.742  0.131  0.824  1.0
[/CIF]
.
The material described by Li3Fe5O12 is Corundum-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(15), one O(23), one O(4), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Fe(7)O6 octahedra,  a cornercorner with one Fe(8)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra,  an edgeedge with one Fe(7)O6 octahedra, and  an edgeedge with one Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the second Li site, Li(2) is bonded to one O(13), one O(15), one O(18), one O(4), one O(6), and one O(7) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and edges with three equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(18), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. In the fourth Li site, Li(4) is bonded to one O(12), one O(16), one O(2), one O(21), one O(22), and one O(3) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(10)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(9)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(10)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the fifth Li site, Li(5) is bonded to one O(12), one O(14), one O(17), one O(21), one O(22), and one O(24) atom to form LiO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Fe(10)O6 octahedra, and edges with three equivalent Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the sixth Li site, Li(6) is bonded to one O(14), one O(17), one O(19), one O(20), one O(24), and one O(5) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Fe(10)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Fe(7)O6 octahedra,  a cornercorner with one Fe(8)O6 octahedra,  a cornercorner with one Fe(9)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(10)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra,  an edgeedge with one Fe(7)O6 octahedra,  an edgeedge with one Fe(8)O6 octahedra, and  an edgeedge with one Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(11), one O(16), one O(2), and one O(3) atom to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(16), one O(2), and one O(3) atom to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(11), one O(16), one O(2), and one O(3) atom to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-16°. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(15), one O(18), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the fifth Fe site, Fe(5) is bonded to one O(13), one O(15), one O(18), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the sixth Fe site, Fe(6) is bonded to one O(19), one O(20), one O(23), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Fe(7)O6 octahedra, and edges with three equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the seventh Fe site, Fe(7) is bonded to one O(19), one O(20), one O(23), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Fe(6)O6 octahedra, and edges with three equivalent Fe(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the eighth Fe site, Fe(8) is bonded to one O(19), one O(20), one O(23), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Fe(6)O6 octahedra, and edges with three equivalent Fe(7)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the ninth Fe site, Fe(9) is bonded to one O(12), one O(14), one O(17), one O(21), one O(22), and one O(24) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with three equivalent Fe(10)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the tenth Fe site, Fe(10) is bonded to one O(12), one O(14), one O(17), one O(21), one O(22), and one O(24) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with three equivalent Fe(9)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(4), and one Fe(5) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(6), one Fe(6), one Fe(7), and one Fe(8) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(4), and one Fe(5) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(4), and one Fe(5) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(6), one Fe(7), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(6), one Fe(7), and one Fe(8) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one Fe(10), and one Fe(9) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(4), and one Fe(5) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(5), one Li(6), one Fe(10), and one Fe(9) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(4), and one Fe(5) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(2), and one Fe(3) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Li(5), one Li(6), one Fe(10), and one Fe(9) atom. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(4), and one Fe(5) atom. In the nineteenth O site, O(19) is bonded in a rectangular see-saw-like geometry to one Li(6), one Fe(6), one Fe(7), and one Fe(8) atom. In the twentieth O site, O(20) is bonded in a rectangular see-saw-like geometry to one Li(6), one Fe(6), one Fe(7), and one Fe(8) atom. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one Fe(10), and one Fe(9) atom. In the twenty-second O site, O(22) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one Fe(10), and one Fe(9) atom. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(6), one Fe(7), and one Fe(8) atom. In the twenty-fourth O site, O(24) is bonded in a rectangular see-saw-like geometry to one Li(5), one Li(6), one Fe(10), and one Fe(9) atom. is represented by the CIF file [CIF]
data_Li3Fe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.025
_cell_length_b   5.029
_cell_length_c   20.166
_cell_angle_alpha   88.036
_cell_angle_beta   94.310
_cell_angle_gamma   119.929
_symmetry_Int_Tables_number   1
_cell_volume   440.382
_cell_formula_units_Z   2
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  0.657  0.816  0.498  1.0
  Li  Li1  1  0.623  0.498  0.375  1.0
  Li  Li2  1  0.896  0.812  0.252  1.0
  Li  Li3  1  0.488  0.504  0.998  1.0
  Li  Li4  1  0.121  0.501  0.875  1.0
  Li  Li5  1  0.407  0.820  0.752  1.0
  Fe  Fe6  1  0.537  0.830  0.125  1.0
  Fe  Fe7  1  0.871  0.496  0.125  1.0
  Fe  Fe8  1  0.204  0.163  0.125  1.0
  Fe  Fe9  1  0.294  0.840  0.375  1.0
  Fe  Fe10  1  0.964  0.179  0.375  1.0
  Fe  Fe11  1  0.040  0.829  0.625  1.0
  Fe  Fe12  1  0.373  0.495  0.625  1.0
  Fe  Fe13  1  0.706  0.163  0.625  1.0
  Fe  Fe14  1  0.803  0.841  0.875  1.0
  Fe  Fe15  1  0.463  0.172  0.875  1.0
  O  O16  1  0.204  0.809  0.175  1.0
  O  O17  1  0.542  0.177  0.075  1.0
  O  O18  1  0.205  0.516  0.074  1.0
  O  O19  1  0.645  0.134  0.426  1.0
  O  O20  1  0.700  0.830  0.676  1.0
  O  O21  1  0.620  0.878  0.325  1.0
  O  O22  1  0.975  0.515  0.325  1.0
  O  O23  1  0.009  0.167  0.575  1.0
  O  O24  1  0.670  0.490  0.574  1.0
  O  O25  1  0.576  0.520  0.176  1.0
  O  O26  1  0.865  0.149  0.175  1.0
  O  O27  1  0.155  0.151  0.925  1.0
  O  O28  1  0.290  0.517  0.425  1.0
  O  O29  1  0.124  0.868  0.825  1.0
  O  O30  1  0.006  0.879  0.425  1.0
  O  O31  1  0.833  0.807  0.074  1.0
  O  O32  1  0.485  0.513  0.825  1.0
  O  O33  1  0.237  0.133  0.323  1.0
  O  O34  1  0.071  0.492  0.676  1.0
  O  O35  1  0.409  0.169  0.675  1.0
  O  O36  1  0.774  0.506  0.926  1.0
  O  O37  1  0.517  0.868  0.925  1.0
  O  O38  1  0.379  0.828  0.574  1.0
  O  O39  1  0.742  0.131  0.824  1.0
[/CIF]
.