data_Li2TiCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   60.35
_cell_angle_beta   60.35
_cell_angle_gamma   60.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiCo3O8
_chemical_formula_sum   'Li2 Ti1 Co3 O8'
_cell_volume   134.01
_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
  Li  Li0  1  0.0  0.0  0.72  1.0
  Li  Li1  1  0.0  0.0  0.27  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.44  0.83  0.33  1.0
  Co  Co4  1  0.0  0.34  0.33  1.0
  Co  Co5  1  0.56  0.83  0.33  1.0
  O  O6  1  0.0  0.81  0.06  1.0
  O  O7  1  0.43  0.09  0.06  1.0
  O  O8  1  0.0  0.0  0.31  1.0
  O  O9  1  0.57  0.09  0.06  1.0
  O  O10  1  0.43  0.91  0.93  1.0
  O  O11  1  0.0  0.0  0.69  1.0
  O  O12  1  0.57  0.91  0.93  1.0
  O  O13  1  0.0  0.19  0.93  1.0

data_Li2TiCo3O8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   60.35
_cell_angle_beta   60.35
_cell_angle_gamma   60.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiCo3O8
_chemical_formula_sum   'Li2 Ti1 Co3 O8'
_cell_volume   134.01
_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
  Li  Li0  1  0.0  0.0  0.28  1.0
  Li  Li1  1  0.0  0.0  0.73  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.17  0.44  0.67  1.0
  Co  Co4  1  0.17  0.56  0.67  1.0
  Co  Co5  1  0.66  0.0  0.67  1.0
  O  O6  1  0.0  0.0  0.31  1.0
  O  O7  1  0.0  0.0  0.69  1.0
  O  O8  1  0.09  0.43  0.07  1.0
  O  O9  1  0.09  0.57  0.07  1.0
  O  O10  1  0.19  0.0  0.94  1.0
  O  O11  1  0.81  0.0  0.07  1.0
  O  O12  1  0.91  0.43  0.94  1.0
  O  O13  1  0.91  0.57  0.94  1.0

Li Li Ti Co Co Co O O O O O O O O
Li2TiCo3O8 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one O(4), one O(6), and one O(7) atom. The Li(1)-O(4) bond length is 2.26 Å. The Li(1)-O(6) bond length is 0.20 Å. The Li(1)-O(7) bond length is 2.34 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one O(3) and one O(5) atom. The Li(2)-O(3) bond length is 0.20 Å. The Li(2)-O(5) bond length is 2.26 Å. Ti(1) is bonded in a linear geometry to one O(1), one O(4), one O(5), and one O(8) atom. The Ti(1)-O(1) bond length is 0.93 Å. The Ti(1)-O(4) bond length is 2.11 Å. The Ti(1)-O(5) bond length is 2.10 Å. The Ti(1)-O(8) bond length is 0.93 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 2-coordinate geometry to one Co(3), one O(2), and one O(7) atom. The Co(1)-Co(3) bond length is 0.69 Å. The Co(1)-O(2) bond length is 1.53 Å. The Co(1)-O(7) bond length is 1.91 Å. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. The Co(2)-O(1) bond length is 2.38 Å. The Co(2)-O(2) bond length is 2.31 Å. The Co(2)-O(3) bond length is 2.01 Å. The Co(2)-O(6) bond length is 2.00 Å. In the third Co site, Co(3) is bonded in a 3-coordinate geometry to one Co(1), one O(1), one O(4), and one O(7) atom. The Co(3)-O(1) bond length is 2.19 Å. The Co(3)-O(4) bond length is 1.53 Å. The Co(3)-O(7) bond length is 2.09 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Ti(1), one Co(2), and one Co(3) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Co(1), one Co(2), one O(4), and one O(7) atom. The O(2)-O(4) bond length is 0.82 Å. The O(2)-O(7) bond length is 1.30 Å. In the third O site, O(3) is bonded in a single-bond geometry to one Li(2) and one Co(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Ti(1), one Co(3), one O(2), and one O(7) atom. The O(4)-O(7) bond length is 1.58 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one O(7) atom. The O(5)-O(7) bond length is 0.82 Å. In the sixth O site, O(6) is bonded in a single-bond geometry to one Li(1) and one Co(2) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Li(1), one Co(1), one Co(3), one O(2), one O(4), and one O(5) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Ti(1) atom.