The crystal structure described by Li3Fe7O12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form 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(3)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,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)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, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with three equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are six 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(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and edges with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)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,  a cornercorner with one Fe(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)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, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the third Fe site, Fe(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)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 range from 4-11°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the sixth Fe site, Fe(6) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(4), and one Fe(6) atom to form OLiFe4 square pyramids that share  a cornercorner with one O(1)LiFe4 square pyramid, corners with two equivalent O(3)Li2Fe3 square pyramids, corners with two equivalent O(6)Li2Fe3 square pyramids, corners with two equivalent O(2)LiFe4 square pyramids, corners with two equivalent O(5)LiFe4 square pyramids,  an edgeedge with one O(4)Li2Fe3 square pyramid,  an edgeedge with one O(1)LiFe4 square pyramid, edges with three equivalent O(2)LiFe4 square pyramids, and edges with three equivalent O(5)LiFe4 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(4), and one Fe(6) atom to form OLiFe4 square pyramids that share  a cornercorner with one O(2)LiFe4 square pyramid, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(6)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe4 square pyramids, corners with two equivalent O(5)LiFe4 square pyramids,  an edgeedge with one O(3)Li2Fe3 square pyramid,  an edgeedge with one O(2)LiFe4 square pyramid, edges with three equivalent O(1)LiFe4 square pyramids, and edges with three equivalent O(5)LiFe4 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Fe(5) atom to form OLi2Fe3 square pyramids that share  a cornercorner with one O(3)Li2Fe3 square pyramid, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(6)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe4 square pyramids, corners with two equivalent O(5)LiFe4 square pyramids,  an edgeedge with one O(3)Li2Fe3 square pyramid,  an edgeedge with one O(2)LiFe4 square pyramid, edges with three equivalent O(4)Li2Fe3 square pyramids, and edges with three equivalent O(6)Li2Fe3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Fe(5) atom to form OLi2Fe3 square pyramids that share  a cornercorner with one O(4)Li2Fe3 square pyramid, corners with two equivalent O(3)Li2Fe3 square pyramids, corners with two equivalent O(6)Li2Fe3 square pyramids, corners with two equivalent O(2)LiFe4 square pyramids, corners with two equivalent O(5)LiFe4 square pyramids,  an edgeedge with one O(4)Li2Fe3 square pyramid,  an edgeedge with one O(1)LiFe4 square pyramid, edges with three equivalent O(3)Li2Fe3 square pyramids, and edges with three equivalent O(6)Li2Fe3 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(4), and one Fe(6) atom to form OLiFe4 square pyramids that share  a cornercorner with one O(5)LiFe4 square pyramid, corners with two equivalent O(3)Li2Fe3 square pyramids, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe4 square pyramids, corners with two equivalent O(2)LiFe4 square pyramids,  an edgeedge with one O(6)Li2Fe3 square pyramid,  an edgeedge with one O(5)LiFe4 square pyramid, edges with three equivalent O(1)LiFe4 square pyramids, and edges with three equivalent O(2)LiFe4 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Fe(5) atom to form OLi2Fe3 square pyramids that share  a cornercorner with one O(6)Li2Fe3 square pyramid, corners with two equivalent O(3)Li2Fe3 square pyramids, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe4 square pyramids, corners with two equivalent O(2)LiFe4 square pyramids,  an edgeedge with one O(6)Li2Fe3 square pyramid,  an edgeedge with one O(5)LiFe4 square pyramid, edges with three equivalent O(3)Li2Fe3 square pyramids, and edges with three equivalent O(4)Li2Fe3 square pyramids. is represented by the CIF file [CIF]
data_Li3Fe7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.200
_cell_length_b   5.200
_cell_length_c   9.852
_cell_angle_alpha   84.527
_cell_angle_beta   84.527
_cell_angle_gamma   121.565
_symmetry_Int_Tables_number   1
_cell_volume   222.609
_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  0.675  0.835  0.239  1.0
  Li  Li1  1  0.165  0.325  0.761  1.0
  Li  Li2  1  0.082  0.918  0.000  1.0
  Fe  Fe3  1  0.919  0.081  0.500  1.0
  Fe  Fe4  1  0.004  0.513  0.237  1.0
  Fe  Fe5  1  0.744  0.256  0.000  1.0
  Fe  Fe6  1  0.487  0.996  0.763  1.0
  Fe  Fe7  1  0.584  0.416  0.500  1.0
  Fe  Fe8  1  0.427  0.573  0.000  1.0
  Fe  Fe9  1  0.248  0.752  0.500  1.0
  O  O10  1  0.872  0.359  0.615  1.0
  O  O11  1  0.641  0.128  0.385  1.0
  O  O12  1  0.946  0.763  0.390  1.0
  O  O13  1  0.727  0.547  0.117  1.0
  O  O14  1  0.453  0.273  0.883  1.0
  O  O15  1  0.768  0.973  0.878  1.0
  O  O16  1  0.237  0.054  0.610  1.0
  O  O17  1  0.520  0.722  0.611  1.0
  O  O18  1  0.382  0.849  0.122  1.0
  O  O19  1  0.027  0.232  0.122  1.0
  O  O20  1  0.278  0.480  0.389  1.0
  O  O21  1  0.151  0.618  0.878  1.0
[/CIF]
.
The crystal structure described by Li3Fe7O12 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form 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(3)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,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)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, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with three equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are six 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(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and edges with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)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,  a cornercorner with one Fe(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)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, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the third Fe site, Fe(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)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 range from 4-11°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. In the sixth Fe site, Fe(6) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(4), and one Fe(6) atom to form OLiFe4 square pyramids that share  a cornercorner with one O(1)LiFe4 square pyramid, corners with two equivalent O(3)Li2Fe3 square pyramids, corners with two equivalent O(6)Li2Fe3 square pyramids, corners with two equivalent O(2)LiFe4 square pyramids, corners with two equivalent O(5)LiFe4 square pyramids,  an edgeedge with one O(4)Li2Fe3 square pyramid,  an edgeedge with one O(1)LiFe4 square pyramid, edges with three equivalent O(2)LiFe4 square pyramids, and edges with three equivalent O(5)LiFe4 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(4), and one Fe(6) atom to form OLiFe4 square pyramids that share  a cornercorner with one O(2)LiFe4 square pyramid, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(6)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe4 square pyramids, corners with two equivalent O(5)LiFe4 square pyramids,  an edgeedge with one O(3)Li2Fe3 square pyramid,  an edgeedge with one O(2)LiFe4 square pyramid, edges with three equivalent O(1)LiFe4 square pyramids, and edges with three equivalent O(5)LiFe4 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Fe(5) atom to form OLi2Fe3 square pyramids that share  a cornercorner with one O(3)Li2Fe3 square pyramid, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(6)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe4 square pyramids, corners with two equivalent O(5)LiFe4 square pyramids,  an edgeedge with one O(3)Li2Fe3 square pyramid,  an edgeedge with one O(2)LiFe4 square pyramid, edges with three equivalent O(4)Li2Fe3 square pyramids, and edges with three equivalent O(6)Li2Fe3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Fe(5) atom to form OLi2Fe3 square pyramids that share  a cornercorner with one O(4)Li2Fe3 square pyramid, corners with two equivalent O(3)Li2Fe3 square pyramids, corners with two equivalent O(6)Li2Fe3 square pyramids, corners with two equivalent O(2)LiFe4 square pyramids, corners with two equivalent O(5)LiFe4 square pyramids,  an edgeedge with one O(4)Li2Fe3 square pyramid,  an edgeedge with one O(1)LiFe4 square pyramid, edges with three equivalent O(3)Li2Fe3 square pyramids, and edges with three equivalent O(6)Li2Fe3 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Fe(1), one Fe(2), one Fe(4), and one Fe(6) atom to form OLiFe4 square pyramids that share  a cornercorner with one O(5)LiFe4 square pyramid, corners with two equivalent O(3)Li2Fe3 square pyramids, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe4 square pyramids, corners with two equivalent O(2)LiFe4 square pyramids,  an edgeedge with one O(6)Li2Fe3 square pyramid,  an edgeedge with one O(5)LiFe4 square pyramid, edges with three equivalent O(1)LiFe4 square pyramids, and edges with three equivalent O(2)LiFe4 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Fe(5) atom to form OLi2Fe3 square pyramids that share  a cornercorner with one O(6)Li2Fe3 square pyramid, corners with two equivalent O(3)Li2Fe3 square pyramids, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe4 square pyramids, corners with two equivalent O(2)LiFe4 square pyramids,  an edgeedge with one O(6)Li2Fe3 square pyramid,  an edgeedge with one O(5)LiFe4 square pyramid, edges with three equivalent O(3)Li2Fe3 square pyramids, and edges with three equivalent O(4)Li2Fe3 square pyramids. is represented by the CIF file [CIF]
data_Li3Fe7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.200
_cell_length_b   5.200
_cell_length_c   9.852
_cell_angle_alpha   84.527
_cell_angle_beta   84.527
_cell_angle_gamma   121.565
_symmetry_Int_Tables_number   1
_cell_volume   222.609
_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  0.675  0.835  0.239  1.0
  Li  Li1  1  0.165  0.325  0.761  1.0
  Li  Li2  1  0.082  0.918  0.000  1.0
  Fe  Fe3  1  0.919  0.081  0.500  1.0
  Fe  Fe4  1  0.004  0.513  0.237  1.0
  Fe  Fe5  1  0.744  0.256  0.000  1.0
  Fe  Fe6  1  0.487  0.996  0.763  1.0
  Fe  Fe7  1  0.584  0.416  0.500  1.0
  Fe  Fe8  1  0.427  0.573  0.000  1.0
  Fe  Fe9  1  0.248  0.752  0.500  1.0
  O  O10  1  0.872  0.359  0.615  1.0
  O  O11  1  0.641  0.128  0.385  1.0
  O  O12  1  0.946  0.763  0.390  1.0
  O  O13  1  0.727  0.547  0.117  1.0
  O  O14  1  0.453  0.273  0.883  1.0
  O  O15  1  0.768  0.973  0.878  1.0
  O  O16  1  0.237  0.054  0.610  1.0
  O  O17  1  0.520  0.722  0.611  1.0
  O  O18  1  0.382  0.849  0.122  1.0
  O  O19  1  0.027  0.232  0.122  1.0
  O  O20  1  0.278  0.480  0.389  1.0
  O  O21  1  0.151  0.618  0.878  1.0
[/CIF]
.