The compound described by Li2CoTi3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(3) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the second Li site, Li(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, and edges with six equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Co(1) is bonded to one O(2) and three equivalent O(4) atoms to form CoO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Ti(1) atoms. In the second O site, O(2) is bonded to three equivalent Ti(1) and one Co(1) atom to form distorted OTi3Co trigonal pyramids that share corners with three equivalent O(4)LiTi2Co trigonal pyramids, corners with six equivalent O(3)Li2Ti2 trigonal pyramids, and edges with three equivalent O(4)LiTi2Co trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), and two equivalent Ti(1) atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with two equivalent O(3)Li2Ti2 trigonal pyramids, corners with two equivalent O(2)Ti3Co trigonal pyramids, corners with seven equivalent O(4)LiTi2Co trigonal pyramids, and edges with two equivalent O(3)Li2Ti2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Ti(1), and one Co(1) atom to form distorted OLiTi2Co trigonal pyramids that share  a cornercorner with one O(2)Ti3Co trigonal pyramid, corners with two equivalent O(4)LiTi2Co trigonal pyramids, corners with seven equivalent O(3)Li2Ti2 trigonal pyramids,  an edgeedge with one O(2)Ti3Co trigonal pyramid, and edges with two equivalent O(4)LiTi2Co trigonal pyramids. is represented by the CIF file [CIF]
data_Li2Ti3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.954
_cell_length_b   5.955
_cell_length_c   5.955
_cell_angle_alpha   60.269
_cell_angle_beta   60.256
_cell_angle_gamma   60.259
_symmetry_Int_Tables_number   1
_cell_volume   150.192
_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
  Co  Co0  1  0.883  0.883  0.883  1.0
  Li  Li1  1  0.119  0.119  0.119  1.0
  Li  Li2  1  0.501  0.501  0.501  1.0
  O  O3  1  0.259  0.259  0.260  1.0
  O  O4  1  0.743  0.742  0.742  1.0
  O  O5  1  0.709  0.251  0.251  1.0
  O  O6  1  0.251  0.708  0.251  1.0
  O  O7  1  0.251  0.251  0.709  1.0
  O  O8  1  0.747  0.747  0.287  1.0
  O  O9  1  0.747  0.288  0.747  1.0
  O  O10  1  0.287  0.747  0.747  1.0
  Ti  Ti11  1  0.498  0.499  0.007  1.0
  Ti  Ti12  1  0.498  0.007  0.499  1.0
  Ti  Ti13  1  0.007  0.498  0.498  1.0
[/CIF]
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The compound described by Li2CoTi3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(3) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the second Li site, Li(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, and edges with six equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Co(1) is bonded to one O(2) and three equivalent O(4) atoms to form CoO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Ti(1) atoms. In the second O site, O(2) is bonded to three equivalent Ti(1) and one Co(1) atom to form distorted OTi3Co trigonal pyramids that share corners with three equivalent O(4)LiTi2Co trigonal pyramids, corners with six equivalent O(3)Li2Ti2 trigonal pyramids, and edges with three equivalent O(4)LiTi2Co trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), and two equivalent Ti(1) atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with two equivalent O(3)Li2Ti2 trigonal pyramids, corners with two equivalent O(2)Ti3Co trigonal pyramids, corners with seven equivalent O(4)LiTi2Co trigonal pyramids, and edges with two equivalent O(3)Li2Ti2 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Ti(1), and one Co(1) atom to form distorted OLiTi2Co trigonal pyramids that share  a cornercorner with one O(2)Ti3Co trigonal pyramid, corners with two equivalent O(4)LiTi2Co trigonal pyramids, corners with seven equivalent O(3)Li2Ti2 trigonal pyramids,  an edgeedge with one O(2)Ti3Co trigonal pyramid, and edges with two equivalent O(4)LiTi2Co trigonal pyramids. is represented by the CIF file [CIF]
data_Li2Ti3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.954
_cell_length_b   5.955
_cell_length_c   5.955
_cell_angle_alpha   60.269
_cell_angle_beta   60.256
_cell_angle_gamma   60.259
_symmetry_Int_Tables_number   1
_cell_volume   150.192
_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
  Co  Co0  1  0.883  0.883  0.883  1.0
  Li  Li1  1  0.119  0.119  0.119  1.0
  Li  Li2  1  0.501  0.501  0.501  1.0
  O  O3  1  0.259  0.259  0.260  1.0
  O  O4  1  0.743  0.742  0.742  1.0
  O  O5  1  0.709  0.251  0.251  1.0
  O  O6  1  0.251  0.708  0.251  1.0
  O  O7  1  0.251  0.251  0.709  1.0
  O  O8  1  0.747  0.747  0.287  1.0
  O  O9  1  0.747  0.288  0.747  1.0
  O  O10  1  0.287  0.747  0.747  1.0
  Ti  Ti11  1  0.498  0.499  0.007  1.0
  Ti  Ti12  1  0.498  0.007  0.499  1.0
  Ti  Ti13  1  0.007  0.498  0.498  1.0
[/CIF]
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