The compound described by LiCoTiO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Co(1) atom. In the second O site, O(2) is bonded to one Li(1), one Ti(1), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLiTiCo2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.968
_cell_length_b   5.968
_cell_length_c   5.968
_cell_angle_alpha   120.385
_cell_angle_beta   119.837
_cell_angle_gamma   89.809
_symmetry_Int_Tables_number   1
_cell_volume   150.070
_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  0.626  0.876  0.750  1.0
  Li  Li1  1  0.374  0.124  0.250  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.000  0.500  0.000  1.0
  Co  Co4  1  0.000  0.500  0.500  1.0
  Co  Co5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.784  0.254  0.531  1.0
  O  O7  1  0.223  0.254  0.969  1.0
  O  O8  1  0.234  0.707  0.973  1.0
  O  O9  1  0.234  0.260  0.527  1.0
  O  O10  1  0.766  0.740  0.473  1.0
  O  O11  1  0.766  0.293  0.027  1.0
  O  O12  1  0.777  0.746  0.031  1.0
  O  O13  1  0.216  0.746  0.469  1.0
[/CIF]
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The compound described by LiCoTiO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Co(1) atom. In the second O site, O(2) is bonded to one Li(1), one Ti(1), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLiTiCo2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.968
_cell_length_b   5.968
_cell_length_c   5.968
_cell_angle_alpha   120.385
_cell_angle_beta   119.837
_cell_angle_gamma   89.809
_symmetry_Int_Tables_number   1
_cell_volume   150.070
_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  0.626  0.876  0.750  1.0
  Li  Li1  1  0.374  0.124  0.250  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.000  0.500  0.000  1.0
  Co  Co4  1  0.000  0.500  0.500  1.0
  Co  Co5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.784  0.254  0.531  1.0
  O  O7  1  0.223  0.254  0.969  1.0
  O  O8  1  0.234  0.707  0.973  1.0
  O  O9  1  0.234  0.260  0.527  1.0
  O  O10  1  0.766  0.740  0.473  1.0
  O  O11  1  0.766  0.293  0.027  1.0
  O  O12  1  0.777  0.746  0.031  1.0
  O  O13  1  0.216  0.746  0.469  1.0
[/CIF]
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