The structure described by Li2TiFe3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(6), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the second Li site, Li(2) is bonded to one O(10), one O(2), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the third Li site, Li(3) is bonded to one O(11), one O(14), one O(16), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(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, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the fourth Li site, Li(4) is bonded to one O(12), one O(13), one O(15), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(13), one O(15), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(14), one O(16), one O(6), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(14), one O(16), one O(2), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(15), one O(2), one O(3), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(12), one O(14), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(13), one O(15), one O(3), one O(5), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(12), one O(16), one O(4), one O(5), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(11), one O(13), one O(2), one O(3), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(3), one Fe(4), and one Fe(5) atom to form distorted corner-sharing OLiFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), one Fe(1), one Fe(2), and one Fe(6) atom to form distorted corner-sharing OLiFe3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(3), and one Fe(5) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Fe(4), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Fe(1), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Fe(3), and one Fe(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Fe(1), and one Fe(6) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Fe(3), and one Fe(5) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(2), one Fe(2), and one Fe(6) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Ti(1), one Fe(2), and one Fe(6) atom to form distorted corner-sharing OLiTiFe2 trigonal pyramids. In the twelfth O site, O(12) is bonded to one Li(4), one Ti(2), one Fe(3), and one Fe(5) atom to form distorted corner-sharing OLiTiFe2 trigonal pyramids. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(1), one Fe(4), and one Fe(6) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(2), one Fe(1), and one Fe(3) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one Fe(2), and one Fe(4) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(2), one Fe(1), and one Fe(5) atom. is represented by the CIF file [CIF]
data_Li2TiFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   5.933
_cell_length_c   5.987
_cell_angle_alpha   60.568
_cell_angle_beta   60.682
_cell_angle_gamma   89.971
_symmetry_Int_Tables_number   1
_cell_volume   151.784
_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
  Fe  Fe0  1  0.496  0.496  0.505  1.0
  Fe  Fe1  1  0.001  0.497  0.004  1.0
  Fe  Fe2  1  0.496  0.002  0.499  1.0
  Li  Li3  1  0.867  0.130  0.758  1.0
  Li  Li4  1  0.132  0.870  0.244  1.0
  O  O5  1  0.730  0.273  0.478  1.0
  O  O6  1  0.266  0.722  0.526  1.0
  O  O7  1  0.738  0.721  0.008  1.0
  O  O8  1  0.287  0.279  0.471  1.0
  O  O9  1  0.727  0.258  0.033  1.0
  O  O10  1  0.273  0.742  0.968  1.0
  O  O11  1  0.712  0.721  0.528  1.0
  O  O12  1  0.264  0.280  0.991  1.0
  Ti  Ti13  1  0.510  0.509  0.989  1.0
[/CIF]
.
The structure described by Li2TiFe3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(6), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the second Li site, Li(2) is bonded to one O(10), one O(2), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the third Li site, Li(3) is bonded to one O(11), one O(14), one O(16), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(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, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the fourth Li site, Li(4) is bonded to one O(12), one O(13), one O(15), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(13), one O(15), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(14), one O(16), one O(6), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(14), one O(16), one O(2), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(15), one O(2), one O(3), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(12), one O(14), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(13), one O(15), one O(3), one O(5), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(12), one O(16), one O(4), one O(5), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(11), one O(13), one O(2), one O(3), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(3), one Fe(4), and one Fe(5) atom to form distorted corner-sharing OLiFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), one Fe(1), one Fe(2), and one Fe(6) atom to form distorted corner-sharing OLiFe3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(2), one Fe(4), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(3), and one Fe(5) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Fe(4), and one Fe(5) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Fe(1), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Fe(3), and one Fe(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Fe(1), and one Fe(6) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Fe(3), and one Fe(5) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(2), one Fe(2), and one Fe(6) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Ti(1), one Fe(2), and one Fe(6) atom to form distorted corner-sharing OLiTiFe2 trigonal pyramids. In the twelfth O site, O(12) is bonded to one Li(4), one Ti(2), one Fe(3), and one Fe(5) atom to form distorted corner-sharing OLiTiFe2 trigonal pyramids. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(1), one Fe(4), and one Fe(6) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(2), one Fe(1), and one Fe(3) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one Fe(2), and one Fe(4) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(2), one Fe(1), and one Fe(5) atom. is represented by the CIF file [CIF]
data_Li2TiFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   5.933
_cell_length_c   5.987
_cell_angle_alpha   60.568
_cell_angle_beta   60.682
_cell_angle_gamma   89.971
_symmetry_Int_Tables_number   1
_cell_volume   151.784
_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
  Fe  Fe0  1  0.496  0.496  0.505  1.0
  Fe  Fe1  1  0.001  0.497  0.004  1.0
  Fe  Fe2  1  0.496  0.002  0.499  1.0
  Li  Li3  1  0.867  0.130  0.758  1.0
  Li  Li4  1  0.132  0.870  0.244  1.0
  O  O5  1  0.730  0.273  0.478  1.0
  O  O6  1  0.266  0.722  0.526  1.0
  O  O7  1  0.738  0.721  0.008  1.0
  O  O8  1  0.287  0.279  0.471  1.0
  O  O9  1  0.727  0.258  0.033  1.0
  O  O10  1  0.273  0.742  0.968  1.0
  O  O11  1  0.712  0.721  0.528  1.0
  O  O12  1  0.264  0.280  0.991  1.0
  Ti  Ti13  1  0.510  0.509  0.989  1.0
[/CIF]
.