The material described by Li3V(CoO2)4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. 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 V(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Co sites. In the first Co site, 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 Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one V(1), and two equivalent Co(3) atoms to form OLi3VCo2 octahedra that share corners with six equivalent O(1)Li3VCo2 octahedra, edges with four equivalent O(3)Li2Co4 octahedra, and edges with eight equivalent O(2)Li2VCo3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), one Co(1), one Co(2), and one Co(3) atom to form OLi2VCo3 octahedra that share corners with six equivalent O(2)Li2VCo3 octahedra, edges with four equivalent O(3)Li2Co4 octahedra, edges with four equivalent O(2)Li2VCo3 octahedra, and edges with four equivalent O(1)Li3VCo2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), one Co(2), and two equivalent Co(3) atoms to form OLi2Co4 octahedra that share corners with six equivalent O(3)Li2Co4 octahedra, edges with four equivalent O(1)Li3VCo2 octahedra, and edges with eight equivalent O(2)Li2VCo3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.905
_cell_length_b   5.905
_cell_length_c   5.996
_cell_angle_alpha   59.445
_cell_angle_beta   59.445
_cell_angle_gamma   61.018
_symmetry_Int_Tables_number   1
_cell_volume   147.673
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.500  0.000  0.000  1.0
  Co  Co7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.270  0.270  0.230  1.0
  O  O9  1  0.736  0.257  0.242  1.0
  O  O10  1  0.257  0.736  0.242  1.0
  O  O11  1  0.750  0.750  0.239  1.0
  O  O12  1  0.250  0.250  0.761  1.0
  O  O13  1  0.743  0.264  0.758  1.0
  O  O14  1  0.264  0.743  0.758  1.0
  O  O15  1  0.730  0.730  0.770  1.0
[/CIF]
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The material described by Li3V(CoO2)4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. 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 V(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. 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(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Co sites. In the first Co site, 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 Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one V(1), and two equivalent Co(3) atoms to form OLi3VCo2 octahedra that share corners with six equivalent O(1)Li3VCo2 octahedra, edges with four equivalent O(3)Li2Co4 octahedra, and edges with eight equivalent O(2)Li2VCo3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), one Co(1), one Co(2), and one Co(3) atom to form OLi2VCo3 octahedra that share corners with six equivalent O(2)Li2VCo3 octahedra, edges with four equivalent O(3)Li2Co4 octahedra, edges with four equivalent O(2)Li2VCo3 octahedra, and edges with four equivalent O(1)Li3VCo2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(1), one Co(2), and two equivalent Co(3) atoms to form OLi2Co4 octahedra that share corners with six equivalent O(3)Li2Co4 octahedra, edges with four equivalent O(1)Li3VCo2 octahedra, and edges with eight equivalent O(2)Li2VCo3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.905
_cell_length_b   5.905
_cell_length_c   5.996
_cell_angle_alpha   59.445
_cell_angle_beta   59.445
_cell_angle_gamma   61.018
_symmetry_Int_Tables_number   1
_cell_volume   147.673
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.500  0.000  0.000  1.0
  Co  Co7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.270  0.270  0.230  1.0
  O  O9  1  0.736  0.257  0.242  1.0
  O  O10  1  0.257  0.736  0.242  1.0
  O  O11  1  0.750  0.750  0.239  1.0
  O  O12  1  0.250  0.250  0.761  1.0
  O  O13  1  0.743  0.264  0.758  1.0
  O  O14  1  0.264  0.743  0.758  1.0
  O  O15  1  0.730  0.730  0.770  1.0
[/CIF]
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