The compound described by Li2CoTiO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Ti(1), and two equivalent Co(1) atoms to form OLi3TiCo2 octahedra that share corners with six equivalent O(1)Li3TiCo2 octahedra, edges with four equivalent O(1)Li3TiCo2 octahedra, and edges with eight equivalent O(2)Li3Ti2Co octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Ti(1), and one Co(1) atom to form OLi3Ti2Co octahedra that share corners with six equivalent O(2)Li3Ti2Co octahedra, edges with four equivalent O(2)Li3Ti2Co octahedra, and edges with eight equivalent O(1)Li3TiCo2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.943
_cell_length_b   5.964
_cell_length_c   5.971
_cell_angle_alpha   119.933
_cell_angle_beta   119.815
_cell_angle_gamma   90.055
_symmetry_Int_Tables_number   1
_cell_volume   150.162
_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  1.000  0.500  0.500  1.0
  Co  Co1  1  0.000  1.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Li  Li4  1  1.000  0.500  0.000  1.0
  Li  Li5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.774  0.768  0.536  1.0
  O  O7  1  0.262  0.768  0.536  1.0
  O  O8  1  0.738  0.232  0.464  1.0
  O  O9  1  0.226  0.232  0.464  1.0
  O  O10  1  0.254  0.232  0.008  1.0
  O  O11  1  0.254  0.776  0.008  1.0
  O  O12  1  0.746  0.224  0.992  1.0
  O  O13  1  0.746  0.768  0.992  1.0
  Ti  Ti14  1  0.500  1.000  1.000  1.0
  Ti  Ti15  1  1.000  1.000  1.000  1.0
[/CIF]
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The compound described by Li2CoTiO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Ti(1), and two equivalent Co(1) atoms to form OLi3TiCo2 octahedra that share corners with six equivalent O(1)Li3TiCo2 octahedra, edges with four equivalent O(1)Li3TiCo2 octahedra, and edges with eight equivalent O(2)Li3Ti2Co octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Ti(1), and one Co(1) atom to form OLi3Ti2Co octahedra that share corners with six equivalent O(2)Li3Ti2Co octahedra, edges with four equivalent O(2)Li3Ti2Co octahedra, and edges with eight equivalent O(1)Li3TiCo2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.943
_cell_length_b   5.964
_cell_length_c   5.971
_cell_angle_alpha   119.933
_cell_angle_beta   119.815
_cell_angle_gamma   90.055
_symmetry_Int_Tables_number   1
_cell_volume   150.162
_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  1.000  0.500  0.500  1.0
  Co  Co1  1  0.000  1.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Li  Li4  1  1.000  0.500  0.000  1.0
  Li  Li5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.774  0.768  0.536  1.0
  O  O7  1  0.262  0.768  0.536  1.0
  O  O8  1  0.738  0.232  0.464  1.0
  O  O9  1  0.226  0.232  0.464  1.0
  O  O10  1  0.254  0.232  0.008  1.0
  O  O11  1  0.254  0.776  0.008  1.0
  O  O12  1  0.746  0.224  0.992  1.0
  O  O13  1  0.746  0.768  0.992  1.0
  Ti  Ti14  1  0.500  1.000  1.000  1.0
  Ti  Ti15  1  1.000  1.000  1.000  1.0
[/CIF]
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