The material structure described by Li2VCo3O8 is Hausmannite-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. V(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted VO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent Co(1) atoms to form distorted OLiVCo2 tetrahedra that share corners with two equivalent O(4)LiCo3 tetrahedra, corners with two equivalent O(2)LiVCo2 tetrahedra,  a cornercorner with one O(3)LiCo3 trigonal pyramid, edges with two equivalent O(2)LiVCo2 tetrahedra, and  an edgeedge with one O(3)LiCo3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1) and three equivalent Co(1) atoms to form distorted OLiCo3 trigonal pyramids that share corners with three equivalent O(4)LiCo3 tetrahedra, corners with three equivalent O(2)LiVCo2 tetrahedra, and edges with three equivalent O(2)LiVCo2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Co(1) atoms to form OLiCo3 tetrahedra that share corners with six equivalent O(2)LiVCo2 tetrahedra and corners with three equivalent O(3)LiCo3 trigonal pyramids. is represented by the CIF card [CIF]
data_Li2VCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.706
_cell_length_b   5.706
_cell_length_c   9.140
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   257.719
_cell_formula_units_Z   2
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  0.333  0.667  0.894  1.0
  Li  Li1  1  0.000  0.000  0.998  1.0
  Li  Li2  1  0.000  0.000  0.498  1.0
  Li  Li3  1  0.667  0.333  0.394  1.0
  V  V4  1  0.333  0.667  0.498  1.0
  V  V5  1  0.667  0.333  0.998  1.0
  Co  Co6  1  0.171  0.829  0.215  1.0
  Co  Co7  1  0.171  0.343  0.215  1.0
  Co  Co8  1  0.657  0.829  0.215  1.0
  Co  Co9  1  0.343  0.171  0.715  1.0
  Co  Co10  1  0.829  0.657  0.715  1.0
  Co  Co11  1  0.829  0.171  0.715  1.0
  O  O12  1  0.171  0.829  0.595  1.0
  O  O13  1  0.044  0.522  0.339  1.0
  O  O14  1  0.333  0.667  0.109  1.0
  O  O15  1  0.000  0.000  0.308  1.0
  O  O16  1  0.000  0.000  0.808  1.0
  O  O17  1  0.171  0.343  0.595  1.0
  O  O18  1  0.478  0.956  0.339  1.0
  O  O19  1  0.478  0.522  0.339  1.0
  O  O20  1  0.343  0.171  0.095  1.0
  O  O21  1  0.657  0.829  0.595  1.0
  O  O22  1  0.522  0.478  0.839  1.0
  O  O23  1  0.522  0.044  0.839  1.0
  O  O24  1  0.667  0.333  0.609  1.0
  O  O25  1  0.829  0.657  0.095  1.0
  O  O26  1  0.956  0.478  0.839  1.0
  O  O27  1  0.829  0.171  0.095  1.0
[/CIF]
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The material structure described by Li2VCo3O8 is Hausmannite-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. V(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted VO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent Co(1) atoms to form distorted OLiVCo2 tetrahedra that share corners with two equivalent O(4)LiCo3 tetrahedra, corners with two equivalent O(2)LiVCo2 tetrahedra,  a cornercorner with one O(3)LiCo3 trigonal pyramid, edges with two equivalent O(2)LiVCo2 tetrahedra, and  an edgeedge with one O(3)LiCo3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1) and three equivalent Co(1) atoms to form distorted OLiCo3 trigonal pyramids that share corners with three equivalent O(4)LiCo3 tetrahedra, corners with three equivalent O(2)LiVCo2 tetrahedra, and edges with three equivalent O(2)LiVCo2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Co(1) atoms to form OLiCo3 tetrahedra that share corners with six equivalent O(2)LiVCo2 tetrahedra and corners with three equivalent O(3)LiCo3 trigonal pyramids. is represented by the CIF card [CIF]
data_Li2VCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.706
_cell_length_b   5.706
_cell_length_c   9.140
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   257.719
_cell_formula_units_Z   2
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  0.333  0.667  0.894  1.0
  Li  Li1  1  0.000  0.000  0.998  1.0
  Li  Li2  1  0.000  0.000  0.498  1.0
  Li  Li3  1  0.667  0.333  0.394  1.0
  V  V4  1  0.333  0.667  0.498  1.0
  V  V5  1  0.667  0.333  0.998  1.0
  Co  Co6  1  0.171  0.829  0.215  1.0
  Co  Co7  1  0.171  0.343  0.215  1.0
  Co  Co8  1  0.657  0.829  0.215  1.0
  Co  Co9  1  0.343  0.171  0.715  1.0
  Co  Co10  1  0.829  0.657  0.715  1.0
  Co  Co11  1  0.829  0.171  0.715  1.0
  O  O12  1  0.171  0.829  0.595  1.0
  O  O13  1  0.044  0.522  0.339  1.0
  O  O14  1  0.333  0.667  0.109  1.0
  O  O15  1  0.000  0.000  0.308  1.0
  O  O16  1  0.000  0.000  0.808  1.0
  O  O17  1  0.171  0.343  0.595  1.0
  O  O18  1  0.478  0.956  0.339  1.0
  O  O19  1  0.478  0.522  0.339  1.0
  O  O20  1  0.343  0.171  0.095  1.0
  O  O21  1  0.657  0.829  0.595  1.0
  O  O22  1  0.522  0.478  0.839  1.0
  O  O23  1  0.522  0.044  0.839  1.0
  O  O24  1  0.667  0.333  0.609  1.0
  O  O25  1  0.829  0.657  0.095  1.0
  O  O26  1  0.956  0.478  0.839  1.0
  O  O27  1  0.829  0.171  0.095  1.0
[/CIF]
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