The crystal structure described by Li6TiFe5O12 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 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(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-52°. In the second Li site, Li(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 distorted LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-52°. In the third Li site, Li(3) 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 distorted LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-52°. Ti(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 range from 4-7°. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, edges with three equivalent Fe(5)O6 octahedra, and faces with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Li(3)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(5)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, corners with six equivalent Li(3)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share  a cornercorner with one O(2)Li3TiFe2 octahedra,  a cornercorner with one O(5)Li3TiFe2 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(3)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(2)Li3TiFe2 octahedra, edges with four equivalent O(5)Li3TiFe2 octahedra, edges with four equivalent O(6)Li3TiFe2 octahedra, and  an edgeedge with one O(3)Li3Fe3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi3Fe3 pentagonal pyramids that share  a cornercorner with one O(2)Li3TiFe2 octahedra,  a cornercorner with one O(5)Li3TiFe2 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(3)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra, and  an edgeedge with one O(3)Li3Fe3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 6-9°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(4), and one Fe(5) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share  a cornercorner with one O(2)Li3TiFe2 octahedra,  a cornercorner with one O(5)Li3TiFe2 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(3)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(5)Li3TiFe2 octahedra, edges with four equivalent O(2)Li3TiFe2 octahedra, edges with four equivalent O(6)Li3TiFe2 octahedra, and  an edgeedge with one O(3)Li3Fe3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 2-5°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share  a cornercorner with one O(2)Li3TiFe2 octahedra,  a cornercorner with one O(5)Li3TiFe2 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(3)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(6)Li3TiFe2 octahedra, edges with four equivalent O(2)Li3TiFe2 octahedra, edges with four equivalent O(5)Li3TiFe2 octahedra, and  an edgeedge with one O(3)Li3Fe3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 2-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6TiFe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.163
_cell_length_b   5.163
_cell_length_c   10.197
_cell_angle_alpha   85.920
_cell_angle_beta   85.920
_cell_angle_gamma   120.031
_symmetry_Int_Tables_number   1
_cell_volume   232.925
_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  0.288  0.943  0.243  1.0
  Li  Li1  1  0.948  0.281  0.242  1.0
  Li  Li2  1  0.382  0.390  0.755  1.0
  Li  Li3  1  0.610  0.618  0.245  1.0
  Li  Li4  1  0.057  0.712  0.757  1.0
  Li  Li5  1  0.719  0.052  0.758  1.0
  Ti  Ti6  1  0.004  0.996  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  Fe  Fe8  1  0.333  0.667  0.000  1.0
  Fe  Fe9  1  0.665  0.335  0.000  1.0
  Fe  Fe10  1  0.834  0.166  0.500  1.0
  Fe  Fe11  1  0.166  0.834  0.500  1.0
  O  O12  1  0.134  0.132  0.612  1.0
  O  O13  1  0.291  0.272  0.113  1.0
  O  O14  1  0.202  0.537  0.385  1.0
  O  O15  1  0.535  0.202  0.387  1.0
  O  O16  1  0.948  0.639  0.114  1.0
  O  O17  1  0.651  0.976  0.110  1.0
  O  O18  1  0.361  0.052  0.886  1.0
  O  O19  1  0.024  0.349  0.890  1.0
  O  O20  1  0.463  0.798  0.615  1.0
  O  O21  1  0.798  0.465  0.613  1.0
  O  O22  1  0.728  0.709  0.887  1.0
  O  O23  1  0.868  0.866  0.388  1.0
[/CIF]
.
The crystal structure described by Li6TiFe5O12 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 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(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-52°. In the second Li site, Li(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 distorted LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-52°. In the third Li site, Li(3) 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 distorted LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-52°. Ti(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 range from 4-7°. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, edges with three equivalent Fe(5)O6 octahedra, and faces with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with six equivalent Li(3)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(5)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, corners with six equivalent Li(3)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share  a cornercorner with one O(2)Li3TiFe2 octahedra,  a cornercorner with one O(5)Li3TiFe2 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(3)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(2)Li3TiFe2 octahedra, edges with four equivalent O(5)Li3TiFe2 octahedra, edges with four equivalent O(6)Li3TiFe2 octahedra, and  an edgeedge with one O(3)Li3Fe3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi3Fe3 pentagonal pyramids that share  a cornercorner with one O(2)Li3TiFe2 octahedra,  a cornercorner with one O(5)Li3TiFe2 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(3)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra, and  an edgeedge with one O(3)Li3Fe3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 6-9°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(1), one Fe(4), and one Fe(5) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share  a cornercorner with one O(2)Li3TiFe2 octahedra,  a cornercorner with one O(5)Li3TiFe2 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(3)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(5)Li3TiFe2 octahedra, edges with four equivalent O(2)Li3TiFe2 octahedra, edges with four equivalent O(6)Li3TiFe2 octahedra, and  an edgeedge with one O(3)Li3Fe3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 2-5°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share  a cornercorner with one O(2)Li3TiFe2 octahedra,  a cornercorner with one O(5)Li3TiFe2 octahedra,  a cornercorner with one O(6)Li3TiFe2 octahedra,  a cornercorner with one O(3)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(6)Li3TiFe2 octahedra, edges with four equivalent O(2)Li3TiFe2 octahedra, edges with four equivalent O(5)Li3TiFe2 octahedra, and  an edgeedge with one O(3)Li3Fe3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 2-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6TiFe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.163
_cell_length_b   5.163
_cell_length_c   10.197
_cell_angle_alpha   85.920
_cell_angle_beta   85.920
_cell_angle_gamma   120.031
_symmetry_Int_Tables_number   1
_cell_volume   232.925
_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  0.288  0.943  0.243  1.0
  Li  Li1  1  0.948  0.281  0.242  1.0
  Li  Li2  1  0.382  0.390  0.755  1.0
  Li  Li3  1  0.610  0.618  0.245  1.0
  Li  Li4  1  0.057  0.712  0.757  1.0
  Li  Li5  1  0.719  0.052  0.758  1.0
  Ti  Ti6  1  0.004  0.996  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  Fe  Fe8  1  0.333  0.667  0.000  1.0
  Fe  Fe9  1  0.665  0.335  0.000  1.0
  Fe  Fe10  1  0.834  0.166  0.500  1.0
  Fe  Fe11  1  0.166  0.834  0.500  1.0
  O  O12  1  0.134  0.132  0.612  1.0
  O  O13  1  0.291  0.272  0.113  1.0
  O  O14  1  0.202  0.537  0.385  1.0
  O  O15  1  0.535  0.202  0.387  1.0
  O  O16  1  0.948  0.639  0.114  1.0
  O  O17  1  0.651  0.976  0.110  1.0
  O  O18  1  0.361  0.052  0.886  1.0
  O  O19  1  0.024  0.349  0.890  1.0
  O  O20  1  0.463  0.798  0.615  1.0
  O  O21  1  0.798  0.465  0.613  1.0
  O  O22  1  0.728  0.709  0.887  1.0
  O  O23  1  0.868  0.866  0.388  1.0
[/CIF]
.