The crystal structure described by Li2V3CoO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, and edges with six equivalent V(1)O6 octahedra. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Co(1) is bonded to one O(4) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent V(1), and one Co(1) atom to form distorted OLiV2Co trigonal pyramids that share  a cornercorner with one O(4)V3Co trigonal pyramid, corners with two equivalent O(3)LiV2Co trigonal pyramids,  an edgeedge with one O(4)V3Co trigonal pyramid, and edges with two equivalent O(3)LiV2Co trigonal pyramids. In the fourth O site, O(4) is bonded to three equivalent V(1) and one Co(1) atom to form a mixture of distorted edge and corner-sharing OV3Co trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.952
_cell_length_b   5.952
_cell_length_c   5.952
_cell_angle_alpha   59.773
_cell_angle_beta   59.773
_cell_angle_gamma   59.773
_symmetry_Int_Tables_number   1
_cell_volume   148.362
_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  0.879  0.879  0.879  1.0
  Li  Li1  1  0.498  0.498  0.498  1.0
  V  V2  1  0.502  0.502  0.993  1.0
  V  V3  1  0.502  0.993  0.502  1.0
  V  V4  1  0.993  0.502  0.502  1.0
  Co  Co5  1  0.122  0.122  0.122  1.0
  O  O6  1  0.741  0.741  0.741  1.0
  O  O7  1  0.289  0.751  0.751  1.0
  O  O8  1  0.751  0.289  0.751  1.0
  O  O9  1  0.751  0.751  0.289  1.0
  O  O10  1  0.250  0.250  0.714  1.0
  O  O11  1  0.250  0.714  0.250  1.0
  O  O12  1  0.714  0.250  0.250  1.0
  O  O13  1  0.258  0.258  0.258  1.0
[/CIF]
.
The crystal structure described by Li2V3CoO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, and edges with six equivalent V(1)O6 octahedra. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Co(1) is bonded to one O(4) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent V(1), and one Co(1) atom to form distorted OLiV2Co trigonal pyramids that share  a cornercorner with one O(4)V3Co trigonal pyramid, corners with two equivalent O(3)LiV2Co trigonal pyramids,  an edgeedge with one O(4)V3Co trigonal pyramid, and edges with two equivalent O(3)LiV2Co trigonal pyramids. In the fourth O site, O(4) is bonded to three equivalent V(1) and one Co(1) atom to form a mixture of distorted edge and corner-sharing OV3Co trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.952
_cell_length_b   5.952
_cell_length_c   5.952
_cell_angle_alpha   59.773
_cell_angle_beta   59.773
_cell_angle_gamma   59.773
_symmetry_Int_Tables_number   1
_cell_volume   148.362
_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  0.879  0.879  0.879  1.0
  Li  Li1  1  0.498  0.498  0.498  1.0
  V  V2  1  0.502  0.502  0.993  1.0
  V  V3  1  0.502  0.993  0.502  1.0
  V  V4  1  0.993  0.502  0.502  1.0
  Co  Co5  1  0.122  0.122  0.122  1.0
  O  O6  1  0.741  0.741  0.741  1.0
  O  O7  1  0.289  0.751  0.751  1.0
  O  O8  1  0.751  0.289  0.751  1.0
  O  O9  1  0.751  0.751  0.289  1.0
  O  O10  1  0.250  0.250  0.714  1.0
  O  O11  1  0.250  0.714  0.250  1.0
  O  O12  1  0.714  0.250  0.250  1.0
  O  O13  1  0.258  0.258  0.258  1.0
[/CIF]
.