The material structure described by Li2VCoO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. 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 Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent V(1), and one Co(1) atom to form OLi3V2Co octahedra that share corners with six equivalent O(1)Li3V2Co octahedra, edges with four equivalent O(1)Li3V2Co octahedra, and edges with eight equivalent O(2)Li3VCo2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one V(1), and two equivalent Co(1) atoms to form OLi3VCo2 octahedra that share corners with six equivalent O(2)Li3VCo2 octahedra, edges with four equivalent O(2)Li3VCo2 octahedra, and edges with eight equivalent O(1)Li3V2Co octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.933
_cell_length_b   5.940
_cell_length_c   5.937
_cell_angle_alpha   60.315
_cell_angle_beta   89.606
_cell_angle_gamma   119.860
_symmetry_Int_Tables_number   1
_cell_volume   148.447
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.500  0.000  0.000  1.0
  V  V5  1  0.000  0.500  0.000  1.0
  Co  Co6  1  0.000  0.500  0.500  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.253  0.982  0.765  1.0
  O  O9  1  0.253  0.518  0.229  1.0
  O  O10  1  0.747  0.482  0.771  1.0
  O  O11  1  0.747  0.018  0.235  1.0
  O  O12  1  0.268  0.995  0.228  1.0
  O  O13  1  0.777  0.505  0.228  1.0
  O  O14  1  0.223  0.495  0.772  1.0
  O  O15  1  0.732  0.005  0.772  1.0
[/CIF]
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The material structure described by Li2VCoO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. 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 Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent V(1), and one Co(1) atom to form OLi3V2Co octahedra that share corners with six equivalent O(1)Li3V2Co octahedra, edges with four equivalent O(1)Li3V2Co octahedra, and edges with eight equivalent O(2)Li3VCo2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one V(1), and two equivalent Co(1) atoms to form OLi3VCo2 octahedra that share corners with six equivalent O(2)Li3VCo2 octahedra, edges with four equivalent O(2)Li3VCo2 octahedra, and edges with eight equivalent O(1)Li3V2Co octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.933
_cell_length_b   5.940
_cell_length_c   5.937
_cell_angle_alpha   60.315
_cell_angle_beta   89.606
_cell_angle_gamma   119.860
_symmetry_Int_Tables_number   1
_cell_volume   148.447
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.500  0.000  0.000  1.0
  V  V5  1  0.000  0.500  0.000  1.0
  Co  Co6  1  0.000  0.500  0.500  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.253  0.982  0.765  1.0
  O  O9  1  0.253  0.518  0.229  1.0
  O  O10  1  0.747  0.482  0.771  1.0
  O  O11  1  0.747  0.018  0.235  1.0
  O  O12  1  0.268  0.995  0.228  1.0
  O  O13  1  0.777  0.505  0.228  1.0
  O  O14  1  0.223  0.495  0.772  1.0
  O  O15  1  0.732  0.005  0.772  1.0
[/CIF]
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