The crystal structure described by Li3V3CoO8 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the third Li site, Li(3) 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 V(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 V(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the third V site, V(3) 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(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 V(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. Co(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with six equivalent O(1)Li3V3 octahedra, edges with four equivalent O(2)Li2V2Co square pyramids, edges with four equivalent O(3)Li2V2Co square pyramids, and edges with four equivalent O(4)Li2V2Co square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), one Li(3), one V(2), one V(3), and one Co(1) atom to form OLi2V2Co square pyramids that share corners with two equivalent O(3)Li2V2Co square pyramids, corners with two equivalent O(4)Li2V2Co square pyramids, corners with five equivalent O(2)Li2V2Co square pyramids, edges with four equivalent O(1)Li3V3 octahedra, edges with two equivalent O(3)Li2V2Co square pyramids, and edges with two equivalent O(4)Li2V2Co square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(3), one V(1), one V(3), and one Co(1) atom to form OLi2V2Co square pyramids that share corners with two equivalent O(2)Li2V2Co square pyramids, corners with two equivalent O(4)Li2V2Co square pyramids, corners with five equivalent O(3)Li2V2Co square pyramids, edges with four equivalent O(1)Li3V3 octahedra, edges with two equivalent O(2)Li2V2Co square pyramids, and edges with two equivalent O(4)Li2V2Co square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one V(1), one V(2), and one Co(1) atom to form OLi2V2Co square pyramids that share corners with two equivalent O(2)Li2V2Co square pyramids, corners with two equivalent O(3)Li2V2Co square pyramids, corners with five equivalent O(4)Li2V2Co square pyramids, edges with four equivalent O(1)Li3V3 octahedra, edges with two equivalent O(2)Li2V2Co square pyramids, and edges with two equivalent O(3)Li2V2Co square pyramids. is represented by the CIF card [CIF]
data_Li3V3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.379
_cell_length_b   10.325
_cell_length_c   14.665
_cell_angle_alpha   18.960
_cell_angle_beta   19.159
_cell_angle_gamma   32.836
_symmetry_Int_Tables_number   1
_cell_volume   145.282
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.000  0.500  1.000  1.0
  V  V4  1  0.500  0.000  1.000  1.0
  V  V5  1  0.500  0.500  0.000  1.0
  Co  Co6  1  1.000  1.000  0.000  1.0
  O  O7  1  0.014  0.003  0.245  1.0
  O  O8  1  0.997  0.509  0.257  1.0
  O  O9  1  0.518  0.991  0.256  1.0
  O  O10  1  0.986  0.997  0.755  1.0
  O  O11  1  0.471  0.499  0.281  1.0
  O  O12  1  0.003  0.491  0.743  1.0
  O  O13  1  0.482  0.009  0.744  1.0
  O  O14  1  0.529  0.501  0.719  1.0
[/CIF]
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The crystal structure described by Li3V3CoO8 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the third Li site, Li(3) 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 V(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 V(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the third V site, V(3) 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(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 V(2)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. Co(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with six equivalent O(1)Li3V3 octahedra, edges with four equivalent O(2)Li2V2Co square pyramids, edges with four equivalent O(3)Li2V2Co square pyramids, and edges with four equivalent O(4)Li2V2Co square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), one Li(3), one V(2), one V(3), and one Co(1) atom to form OLi2V2Co square pyramids that share corners with two equivalent O(3)Li2V2Co square pyramids, corners with two equivalent O(4)Li2V2Co square pyramids, corners with five equivalent O(2)Li2V2Co square pyramids, edges with four equivalent O(1)Li3V3 octahedra, edges with two equivalent O(3)Li2V2Co square pyramids, and edges with two equivalent O(4)Li2V2Co square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(3), one V(1), one V(3), and one Co(1) atom to form OLi2V2Co square pyramids that share corners with two equivalent O(2)Li2V2Co square pyramids, corners with two equivalent O(4)Li2V2Co square pyramids, corners with five equivalent O(3)Li2V2Co square pyramids, edges with four equivalent O(1)Li3V3 octahedra, edges with two equivalent O(2)Li2V2Co square pyramids, and edges with two equivalent O(4)Li2V2Co square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one V(1), one V(2), and one Co(1) atom to form OLi2V2Co square pyramids that share corners with two equivalent O(2)Li2V2Co square pyramids, corners with two equivalent O(3)Li2V2Co square pyramids, corners with five equivalent O(4)Li2V2Co square pyramids, edges with four equivalent O(1)Li3V3 octahedra, edges with two equivalent O(2)Li2V2Co square pyramids, and edges with two equivalent O(3)Li2V2Co square pyramids. is represented by the CIF card [CIF]
data_Li3V3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.379
_cell_length_b   10.325
_cell_length_c   14.665
_cell_angle_alpha   18.960
_cell_angle_beta   19.159
_cell_angle_gamma   32.836
_symmetry_Int_Tables_number   1
_cell_volume   145.282
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.000  0.500  1.000  1.0
  V  V4  1  0.500  0.000  1.000  1.0
  V  V5  1  0.500  0.500  0.000  1.0
  Co  Co6  1  1.000  1.000  0.000  1.0
  O  O7  1  0.014  0.003  0.245  1.0
  O  O8  1  0.997  0.509  0.257  1.0
  O  O9  1  0.518  0.991  0.256  1.0
  O  O10  1  0.986  0.997  0.755  1.0
  O  O11  1  0.471  0.499  0.281  1.0
  O  O12  1  0.003  0.491  0.743  1.0
  O  O13  1  0.482  0.009  0.744  1.0
  O  O14  1  0.529  0.501  0.719  1.0
[/CIF]
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