The crystal structure described by LiV2CoO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted VO6 octahedra that share edges with three equivalent Co(1)O6 octahedra. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CoO6 octahedra that share edges with three equivalent V(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(2), and one Co(1) atom. In the second O site, O(2) is bonded to one Li(1), one V(1), one V(2), and one Co(1) atom to form distorted edge-sharing OLiV2Co trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one V(2), and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(2), and one Co(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(2), and one Co(1) atom. In the sixth O site, O(6) is bonded to one Li(1), one V(1), one V(2), and one Co(1) atom to form distorted edge-sharing OLiV2Co trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.013
_cell_length_b   5.319
_cell_length_c   5.068
_cell_angle_alpha   116.754
_cell_angle_beta   118.826
_cell_angle_gamma   90.585
_symmetry_Int_Tables_number   1
_cell_volume   101.158
_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  0.726  0.143  0.429  1.0
  V  V1  1  0.498  0.487  0.973  1.0
  V  V2  1  0.974  0.981  0.961  1.0
  Co  Co3  1  0.198  0.617  0.412  1.0
  O  O4  1  0.253  0.791  0.898  1.0
  O  O5  1  0.892  0.801  0.161  1.0
  O  O6  1  0.398  0.299  0.541  1.0
  O  O7  1  0.634  0.793  0.530  1.0
  O  O8  1  0.141  0.293  0.931  1.0
  O  O9  1  0.786  0.293  0.163  1.0
[/CIF]
.
The crystal structure described by LiV2CoO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted VO6 octahedra that share edges with three equivalent Co(1)O6 octahedra. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CoO6 octahedra that share edges with three equivalent V(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(2), and one Co(1) atom. In the second O site, O(2) is bonded to one Li(1), one V(1), one V(2), and one Co(1) atom to form distorted edge-sharing OLiV2Co trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one V(2), and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(2), and one Co(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(2), and one Co(1) atom. In the sixth O site, O(6) is bonded to one Li(1), one V(1), one V(2), and one Co(1) atom to form distorted edge-sharing OLiV2Co trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.013
_cell_length_b   5.319
_cell_length_c   5.068
_cell_angle_alpha   116.754
_cell_angle_beta   118.826
_cell_angle_gamma   90.585
_symmetry_Int_Tables_number   1
_cell_volume   101.158
_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  0.726  0.143  0.429  1.0
  V  V1  1  0.498  0.487  0.973  1.0
  V  V2  1  0.974  0.981  0.961  1.0
  Co  Co3  1  0.198  0.617  0.412  1.0
  O  O4  1  0.253  0.791  0.898  1.0
  O  O5  1  0.892  0.801  0.161  1.0
  O  O6  1  0.398  0.299  0.541  1.0
  O  O7  1  0.634  0.793  0.530  1.0
  O  O8  1  0.141  0.293  0.931  1.0
  O  O9  1  0.786  0.293  0.163  1.0
[/CIF]
.