The material described by Li2V3CoO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Co(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(2), and one Co(1) atom. is represented by the CIF file [CIF]
data_Li2V3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.804
_cell_length_b   5.805
_cell_length_c   5.916
_cell_angle_alpha   118.911
_cell_angle_beta   92.182
_cell_angle_gamma   117.932
_symmetry_Int_Tables_number   1
_cell_volume   144.847
_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
  Co  Co0  1  0.500  1.000  0.500  1.0
  Li  Li1  1  0.125  0.749  0.873  1.0
  Li  Li2  1  0.875  0.251  0.126  1.0
  O  O3  1  0.745  0.529  0.274  1.0
  O  O4  1  0.255  0.471  0.726  1.0
  O  O5  1  0.261  0.016  0.725  1.0
  O  O6  1  0.259  0.027  0.285  1.0
  O  O7  1  0.709  0.464  0.725  1.0
  O  O8  1  0.291  0.536  0.275  1.0
  O  O9  1  0.741  0.973  0.715  1.0
  O  O10  1  0.739  0.984  0.275  1.0
  V  V11  1  0.500  0.500  0.000  1.0
  V  V12  1  0.500  0.500  0.500  1.0
  V  V13  1  0.000  1.000  0.500  1.0
[/CIF]
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The material described by Li2V3CoO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Co(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(2), and one Co(1) atom. is represented by the CIF file [CIF]
data_Li2V3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.804
_cell_length_b   5.805
_cell_length_c   5.916
_cell_angle_alpha   118.911
_cell_angle_beta   92.182
_cell_angle_gamma   117.932
_symmetry_Int_Tables_number   1
_cell_volume   144.847
_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
  Co  Co0  1  0.500  1.000  0.500  1.0
  Li  Li1  1  0.125  0.749  0.873  1.0
  Li  Li2  1  0.875  0.251  0.126  1.0
  O  O3  1  0.745  0.529  0.274  1.0
  O  O4  1  0.255  0.471  0.726  1.0
  O  O5  1  0.261  0.016  0.725  1.0
  O  O6  1  0.259  0.027  0.285  1.0
  O  O7  1  0.709  0.464  0.725  1.0
  O  O8  1  0.291  0.536  0.275  1.0
  O  O9  1  0.741  0.973  0.715  1.0
  O  O10  1  0.739  0.984  0.275  1.0
  V  V11  1  0.500  0.500  0.000  1.0
  V  V12  1  0.500  0.500  0.500  1.0
  V  V13  1  0.000  1.000  0.500  1.0
[/CIF]
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