The material described by Li3Ti2Fe3O10 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-17°. There are two 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 two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(1), one Fe(1), and two equivalent Fe(2) atoms to form OLiTiFe3 square pyramids that share  a cornercorner with one O(1)LiTiFe3 square pyramid, corners with two equivalent O(2)Li3Ti2 square pyramids, corners with three equivalent O(5)Li3TiFe square pyramids,  an edgeedge with one O(2)Li3Ti2 square pyramid,  an edgeedge with one O(5)Li3TiFe square pyramid,  an edgeedge with one O(1)LiTiFe3 square pyramid, and edges with three equivalent O(4)Li2TiFe2 square pyramids. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and two equivalent Ti(1) atoms to form OLi3Ti2 square pyramids that share  a cornercorner with one O(2)Li3Ti2 square pyramid, corners with two equivalent O(4)Li2TiFe2 square pyramids, corners with two equivalent O(5)Li3TiFe square pyramids, corners with two equivalent O(1)LiTiFe3 square pyramids,  an edgeedge with one O(1)LiTiFe3 square pyramid, edges with two equivalent O(4)Li2TiFe2 square pyramids, edges with two equivalent O(2)Li3Ti2 square pyramids, and edges with three equivalent O(5)Li3TiFe square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(1), one Fe(1), and one Fe(2) atom to form OLi2TiFe2 square pyramids that share corners with two equivalent O(4)Li2TiFe2 square pyramids, corners with two equivalent O(2)Li3Ti2 square pyramids, corners with two equivalent O(5)Li3TiFe square pyramids, edges with two equivalent O(2)Li3Ti2 square pyramids, edges with two equivalent O(5)Li3TiFe square pyramids, and edges with three equivalent O(1)LiTiFe3 square pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Ti(1), and one Fe(2) atom to form distorted OLi3TiFe square pyramids that share  a cornercorner with one O(5)Li3TiFe square pyramid, corners with two equivalent O(4)Li2TiFe2 square pyramids, corners with two equivalent O(2)Li3Ti2 square pyramids, corners with three equivalent O(1)LiTiFe3 square pyramids,  an edgeedge with one O(5)Li3TiFe square pyramid,  an edgeedge with one O(1)LiTiFe3 square pyramid, edges with two equivalent O(4)Li2TiFe2 square pyramids, and edges with three equivalent O(2)Li3Ti2 square pyramids. is represented by the CIF card [CIF]
data_Li3Ti2Fe3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.150
_cell_length_b   5.209
_cell_length_c   7.837
_cell_angle_alpha   73.467
_cell_angle_beta   73.519
_cell_angle_gamma   78.145
_symmetry_Int_Tables_number   1
_cell_volume   191.468
_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  0.517  0.787  0.393  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.483  0.213  0.607  1.0
  Ti  Ti3  1  0.019  0.884  0.688  1.0
  Ti  Ti4  1  0.981  0.116  0.312  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.969  0.312  0.898  1.0
  Fe  Fe7  1  0.031  0.688  0.102  1.0
  O  O8  1  0.231  0.959  0.857  1.0
  O  O9  1  0.783  0.894  0.525  1.0
  O  O10  1  0.787  0.679  0.939  1.0
  O  O11  1  0.256  0.799  0.229  1.0
  O  O12  1  0.195  0.540  0.667  1.0
  O  O13  1  0.805  0.460  0.333  1.0
  O  O14  1  0.744  0.201  0.771  1.0
  O  O15  1  0.213  0.321  0.061  1.0
  O  O16  1  0.217  0.106  0.475  1.0
  O  O17  1  0.769  0.041  0.143  1.0
[/CIF]
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The material described by Li3Ti2Fe3O10 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-17°. There are two 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 two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(1), one Fe(1), and two equivalent Fe(2) atoms to form OLiTiFe3 square pyramids that share  a cornercorner with one O(1)LiTiFe3 square pyramid, corners with two equivalent O(2)Li3Ti2 square pyramids, corners with three equivalent O(5)Li3TiFe square pyramids,  an edgeedge with one O(2)Li3Ti2 square pyramid,  an edgeedge with one O(5)Li3TiFe square pyramid,  an edgeedge with one O(1)LiTiFe3 square pyramid, and edges with three equivalent O(4)Li2TiFe2 square pyramids. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and two equivalent Ti(1) atoms to form OLi3Ti2 square pyramids that share  a cornercorner with one O(2)Li3Ti2 square pyramid, corners with two equivalent O(4)Li2TiFe2 square pyramids, corners with two equivalent O(5)Li3TiFe square pyramids, corners with two equivalent O(1)LiTiFe3 square pyramids,  an edgeedge with one O(1)LiTiFe3 square pyramid, edges with two equivalent O(4)Li2TiFe2 square pyramids, edges with two equivalent O(2)Li3Ti2 square pyramids, and edges with three equivalent O(5)Li3TiFe square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(1), one Fe(1), and one Fe(2) atom to form OLi2TiFe2 square pyramids that share corners with two equivalent O(4)Li2TiFe2 square pyramids, corners with two equivalent O(2)Li3Ti2 square pyramids, corners with two equivalent O(5)Li3TiFe square pyramids, edges with two equivalent O(2)Li3Ti2 square pyramids, edges with two equivalent O(5)Li3TiFe square pyramids, and edges with three equivalent O(1)LiTiFe3 square pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Ti(1), and one Fe(2) atom to form distorted OLi3TiFe square pyramids that share  a cornercorner with one O(5)Li3TiFe square pyramid, corners with two equivalent O(4)Li2TiFe2 square pyramids, corners with two equivalent O(2)Li3Ti2 square pyramids, corners with three equivalent O(1)LiTiFe3 square pyramids,  an edgeedge with one O(5)Li3TiFe square pyramid,  an edgeedge with one O(1)LiTiFe3 square pyramid, edges with two equivalent O(4)Li2TiFe2 square pyramids, and edges with three equivalent O(2)Li3Ti2 square pyramids. is represented by the CIF card [CIF]
data_Li3Ti2Fe3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.150
_cell_length_b   5.209
_cell_length_c   7.837
_cell_angle_alpha   73.467
_cell_angle_beta   73.519
_cell_angle_gamma   78.145
_symmetry_Int_Tables_number   1
_cell_volume   191.468
_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  0.517  0.787  0.393  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.483  0.213  0.607  1.0
  Ti  Ti3  1  0.019  0.884  0.688  1.0
  Ti  Ti4  1  0.981  0.116  0.312  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.969  0.312  0.898  1.0
  Fe  Fe7  1  0.031  0.688  0.102  1.0
  O  O8  1  0.231  0.959  0.857  1.0
  O  O9  1  0.783  0.894  0.525  1.0
  O  O10  1  0.787  0.679  0.939  1.0
  O  O11  1  0.256  0.799  0.229  1.0
  O  O12  1  0.195  0.540  0.667  1.0
  O  O13  1  0.805  0.460  0.333  1.0
  O  O14  1  0.744  0.201  0.771  1.0
  O  O15  1  0.213  0.321  0.061  1.0
  O  O16  1  0.217  0.106  0.475  1.0
  O  O17  1  0.769  0.041  0.143  1.0
[/CIF]
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