The material structure described by Li3Fe3O8 is Spinel-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  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,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(6)O6 octahedra. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and corners with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, and corners with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(3), and one Fe(5) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Fe(4), and one Fe(6) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(2), one Fe(3), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(4), and one Fe(6) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Fe(1), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Fe(2), and one Fe(5) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Fe(1), and one Fe(6) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li3Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.894
_cell_length_b   10.173
_cell_length_c   5.840
_cell_angle_alpha   73.341
_cell_angle_beta   119.673
_cell_angle_gamma   105.851
_symmetry_Int_Tables_number   1
_cell_volume   287.842
_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  0.498  0.500  0.502  1.0
  Li  Li1  1  0.001  0.999  0.997  1.0
  Li  Li2  1  0.701  0.078  0.311  1.0
  Li  Li3  1  0.201  0.578  0.812  1.0
  Li  Li4  1  0.799  0.421  0.190  1.0
  Li  Li5  1  0.299  0.921  0.688  1.0
  Fe  Fe6  1  0.750  0.750  0.250  1.0
  Fe  Fe7  1  0.250  0.250  0.750  1.0
  Fe  Fe8  1  0.250  0.249  0.250  1.0
  Fe  Fe9  1  0.750  0.749  0.750  1.0
  Fe  Fe10  1  0.750  0.250  0.750  1.0
  Fe  Fe11  1  0.250  0.750  0.250  1.0
  O  O12  1  0.903  0.148  0.103  1.0
  O  O13  1  0.405  0.646  0.608  1.0
  O  O14  1  0.597  0.351  0.397  1.0
  O  O15  1  0.095  0.853  0.892  1.0
  O  O16  1  0.366  0.132  0.637  1.0
  O  O17  1  0.862  0.633  0.093  1.0
  O  O18  1  0.134  0.367  0.863  1.0
  O  O19  1  0.638  0.866  0.407  1.0
  O  O20  1  0.351  0.143  0.101  1.0
  O  O21  1  0.850  0.642  0.604  1.0
  O  O22  1  0.904  0.146  0.651  1.0
  O  O23  1  0.398  0.647  0.150  1.0
  O  O24  1  0.149  0.356  0.399  1.0
  O  O25  1  0.650  0.856  0.897  1.0
  O  O26  1  0.596  0.353  0.849  1.0
  O  O27  1  0.102  0.852  0.350  1.0
[/CIF]
.
The material structure described by Li3Fe3O8 is Spinel-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  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,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(6)O6 octahedra. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and corners with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, and corners with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(3), and one Fe(5) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Fe(4), and one Fe(6) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(2), one Fe(3), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(4), and one Fe(6) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Fe(1), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Fe(2), and one Fe(5) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Fe(1), and one Fe(6) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li3Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.894
_cell_length_b   10.173
_cell_length_c   5.840
_cell_angle_alpha   73.341
_cell_angle_beta   119.673
_cell_angle_gamma   105.851
_symmetry_Int_Tables_number   1
_cell_volume   287.842
_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  0.498  0.500  0.502  1.0
  Li  Li1  1  0.001  0.999  0.997  1.0
  Li  Li2  1  0.701  0.078  0.311  1.0
  Li  Li3  1  0.201  0.578  0.812  1.0
  Li  Li4  1  0.799  0.421  0.190  1.0
  Li  Li5  1  0.299  0.921  0.688  1.0
  Fe  Fe6  1  0.750  0.750  0.250  1.0
  Fe  Fe7  1  0.250  0.250  0.750  1.0
  Fe  Fe8  1  0.250  0.249  0.250  1.0
  Fe  Fe9  1  0.750  0.749  0.750  1.0
  Fe  Fe10  1  0.750  0.250  0.750  1.0
  Fe  Fe11  1  0.250  0.750  0.250  1.0
  O  O12  1  0.903  0.148  0.103  1.0
  O  O13  1  0.405  0.646  0.608  1.0
  O  O14  1  0.597  0.351  0.397  1.0
  O  O15  1  0.095  0.853  0.892  1.0
  O  O16  1  0.366  0.132  0.637  1.0
  O  O17  1  0.862  0.633  0.093  1.0
  O  O18  1  0.134  0.367  0.863  1.0
  O  O19  1  0.638  0.866  0.407  1.0
  O  O20  1  0.351  0.143  0.101  1.0
  O  O21  1  0.850  0.642  0.604  1.0
  O  O22  1  0.904  0.146  0.651  1.0
  O  O23  1  0.398  0.647  0.150  1.0
  O  O24  1  0.149  0.356  0.399  1.0
  O  O25  1  0.650  0.856  0.897  1.0
  O  O26  1  0.596  0.353  0.849  1.0
  O  O27  1  0.102  0.852  0.350  1.0
[/CIF]
.