The material structure described by LiCoTiO4 is Spinel-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 two equivalent O(3) and two equivalent O(7) atoms to form LiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and corners with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second Li site, Li(2) is bonded to two equivalent O(4) and two equivalent O(8) atoms to form LiO4 tetrahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), one O(6), one O(8), and two equivalent O(1) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with three 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 Co(2)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), one O(5), one O(7), and two equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with three 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 Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), one O(7), one O(8), and two equivalent O(6) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(7), one O(8), and two equivalent O(5) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with three equivalent Ti(2)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(2), and two equivalent Co(2) atoms. In the second O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), and two equivalent Co(1) atoms. In the third O site, O(7) is bonded to one Li(1), one Ti(2), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OLiTiCo2 trigonal pyramids. In the fourth O site, O(8) is bonded to one Li(2), one Ti(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OLiTiCo2 trigonal pyramids. In the fifth O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Ti(1), and one Co(1) atom. In the sixth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Ti(2), and one Co(2) atom. In the seventh O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one Co(2) atom. In the eighth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Ti(2), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.929
_cell_length_b   5.932
_cell_length_c   5.932
_cell_angle_alpha   91.892
_cell_angle_beta   118.897
_cell_angle_gamma   118.898
_symmetry_Int_Tables_number   1
_cell_volume   149.928
_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
  Co  Co0  1  0.498  0.498  0.500  1.0
  Co  Co1  1  0.002  0.500  0.502  1.0
  Li  Li2  1  0.250  0.122  0.878  1.0
  Li  Li3  1  0.750  0.878  0.122  1.0
  O  O4  1  0.465  0.739  0.248  1.0
  O  O5  1  0.035  0.752  0.261  1.0
  O  O6  1  0.966  0.248  0.738  1.0
  O  O7  1  0.534  0.262  0.752  1.0
  O  O8  1  0.487  0.744  0.709  1.0
  O  O9  1  0.013  0.291  0.256  1.0
  O  O10  1  0.984  0.707  0.742  1.0
  O  O11  1  0.516  0.258  0.293  1.0
  Ti  Ti12  1  0.998  0.501  1.000  1.0
  Ti  Ti13  1  0.502  0.000  0.499  1.0
[/CIF]
.
The material structure described by LiCoTiO4 is Spinel-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 two equivalent O(3) and two equivalent O(7) atoms to form LiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and corners with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second Li site, Li(2) is bonded to two equivalent O(4) and two equivalent O(8) atoms to form LiO4 tetrahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), one O(6), one O(8), and two equivalent O(1) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with three 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 Co(2)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), one O(5), one O(7), and two equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with three 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 Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), one O(7), one O(8), and two equivalent O(6) atoms to form CoO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(7), one O(8), and two equivalent O(5) atoms to form CoO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with three equivalent Ti(2)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(2), and two equivalent Co(2) atoms. In the second O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), and two equivalent Co(1) atoms. In the third O site, O(7) is bonded to one Li(1), one Ti(2), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OLiTiCo2 trigonal pyramids. In the fourth O site, O(8) is bonded to one Li(2), one Ti(1), one Co(1), and one Co(2) atom to form a mixture of distorted corner and edge-sharing OLiTiCo2 trigonal pyramids. In the fifth O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Ti(1), and one Co(1) atom. In the sixth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Ti(2), and one Co(2) atom. In the seventh O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one Co(2) atom. In the eighth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Ti(2), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.929
_cell_length_b   5.932
_cell_length_c   5.932
_cell_angle_alpha   91.892
_cell_angle_beta   118.897
_cell_angle_gamma   118.898
_symmetry_Int_Tables_number   1
_cell_volume   149.928
_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
  Co  Co0  1  0.498  0.498  0.500  1.0
  Co  Co1  1  0.002  0.500  0.502  1.0
  Li  Li2  1  0.250  0.122  0.878  1.0
  Li  Li3  1  0.750  0.878  0.122  1.0
  O  O4  1  0.465  0.739  0.248  1.0
  O  O5  1  0.035  0.752  0.261  1.0
  O  O6  1  0.966  0.248  0.738  1.0
  O  O7  1  0.534  0.262  0.752  1.0
  O  O8  1  0.487  0.744  0.709  1.0
  O  O9  1  0.013  0.291  0.256  1.0
  O  O10  1  0.984  0.707  0.742  1.0
  O  O11  1  0.516  0.258  0.293  1.0
  Ti  Ti12  1  0.998  0.501  1.000  1.0
  Ti  Ti13  1  0.502  0.000  0.499  1.0
[/CIF]
.