The compound described by LiFeTiO4 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. Ti(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 TiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1), one Fe(1), and one Fe(2) atom to form distorted OTi2Fe2 trigonal pyramids that share  a cornercorner with one O(2)LiTi2Fe trigonal pyramid, corners with two equivalent O(3)LiTiFe2 trigonal pyramids,  an edgeedge with one O(2)LiTi2Fe trigonal pyramid, and edges with two equivalent O(3)LiTiFe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(1), and one Fe(2) atom to form distorted OLiTi2Fe trigonal pyramids that share  a cornercorner with one O(1)Ti2Fe2 trigonal pyramid, corners with two equivalent O(3)LiTiFe2 trigonal pyramids,  an edgeedge with one O(1)Ti2Fe2 trigonal pyramid, and edges with two equivalent O(3)LiTiFe2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Ti(1), one Fe(1), and one Fe(2) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(2)LiTi2Fe trigonal pyramid,  a cornercorner with one O(3)LiTiFe2 trigonal pyramid,  a cornercorner with one O(1)Ti2Fe2 trigonal pyramid,  an edgeedge with one O(2)LiTi2Fe trigonal pyramid,  an edgeedge with one O(3)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(1)Ti2Fe2 trigonal pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Ti(1) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.933
_cell_length_b   5.940
_cell_length_c   5.940
_cell_angle_alpha   60.451
_cell_angle_beta   60.623
_cell_angle_gamma   60.623
_symmetry_Int_Tables_number   1
_cell_volume   149.905
_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  0.625  0.626  0.626  1.0
  Li  Li1  1  0.249  0.245  0.245  1.0
  Ti  Ti2  1  0.616  0.627  0.144  1.0
  Ti  Ti3  1  0.616  0.144  0.627  1.0
  Fe  Fe4  1  0.126  0.623  0.623  1.0
  Fe  Fe5  1  0.005  0.008  0.008  1.0
  O  O6  1  0.864  0.872  0.872  1.0
  O  O7  1  0.399  0.872  0.872  1.0
  O  O8  1  0.871  0.875  0.399  1.0
  O  O9  1  0.871  0.399  0.875  1.0
  O  O10  1  0.396  0.377  0.377  1.0
  O  O11  1  0.839  0.375  0.375  1.0
  O  O12  1  0.386  0.368  0.839  1.0
  O  O13  1  0.386  0.839  0.368  1.0
[/CIF]
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The compound described by LiFeTiO4 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. Ti(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 TiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1), one Fe(1), and one Fe(2) atom to form distorted OTi2Fe2 trigonal pyramids that share  a cornercorner with one O(2)LiTi2Fe trigonal pyramid, corners with two equivalent O(3)LiTiFe2 trigonal pyramids,  an edgeedge with one O(2)LiTi2Fe trigonal pyramid, and edges with two equivalent O(3)LiTiFe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(1), and one Fe(2) atom to form distorted OLiTi2Fe trigonal pyramids that share  a cornercorner with one O(1)Ti2Fe2 trigonal pyramid, corners with two equivalent O(3)LiTiFe2 trigonal pyramids,  an edgeedge with one O(1)Ti2Fe2 trigonal pyramid, and edges with two equivalent O(3)LiTiFe2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Ti(1), one Fe(1), and one Fe(2) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(2)LiTi2Fe trigonal pyramid,  a cornercorner with one O(3)LiTiFe2 trigonal pyramid,  a cornercorner with one O(1)Ti2Fe2 trigonal pyramid,  an edgeedge with one O(2)LiTi2Fe trigonal pyramid,  an edgeedge with one O(3)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(1)Ti2Fe2 trigonal pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Ti(1) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.933
_cell_length_b   5.940
_cell_length_c   5.940
_cell_angle_alpha   60.451
_cell_angle_beta   60.623
_cell_angle_gamma   60.623
_symmetry_Int_Tables_number   1
_cell_volume   149.905
_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  0.625  0.626  0.626  1.0
  Li  Li1  1  0.249  0.245  0.245  1.0
  Ti  Ti2  1  0.616  0.627  0.144  1.0
  Ti  Ti3  1  0.616  0.144  0.627  1.0
  Fe  Fe4  1  0.126  0.623  0.623  1.0
  Fe  Fe5  1  0.005  0.008  0.008  1.0
  O  O6  1  0.864  0.872  0.872  1.0
  O  O7  1  0.399  0.872  0.872  1.0
  O  O8  1  0.871  0.875  0.399  1.0
  O  O9  1  0.871  0.399  0.875  1.0
  O  O10  1  0.396  0.377  0.377  1.0
  O  O11  1  0.839  0.375  0.375  1.0
  O  O12  1  0.386  0.368  0.839  1.0
  O  O13  1  0.386  0.839  0.368  1.0
[/CIF]
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