The crystal structure described by LiCuVO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. 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 Cu(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted VO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CuO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-71°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OLi2VCu trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.095
_cell_length_b   6.095
_cell_length_c   7.797
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.666
_cell_formula_units_Z   4
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  0.737  0.000  1.0
  Li  Li1  1  0.500  0.263  0.500  1.0
  Li  Li2  1  0.737  0.500  0.250  1.0
  Li  Li3  1  0.263  0.500  0.750  1.0
  V  V4  1  0.717  0.000  0.250  1.0
  V  V5  1  0.000  0.717  0.000  1.0
  V  V6  1  0.000  0.283  0.500  1.0
  V  V7  1  0.283  0.000  0.750  1.0
  Cu  Cu8  1  0.759  0.759  0.625  1.0
  Cu  Cu9  1  0.759  0.241  0.875  1.0
  Cu  Cu10  1  0.241  0.759  0.375  1.0
  Cu  Cu11  1  0.241  0.241  0.125  1.0
  O  O12  1  0.534  0.775  0.268  1.0
  O  O13  1  0.534  0.225  0.232  1.0
  O  O14  1  0.775  0.534  0.982  1.0
  O  O15  1  0.775  0.466  0.518  1.0
  O  O16  1  0.770  0.973  0.011  1.0
  O  O17  1  0.770  0.027  0.489  1.0
  O  O18  1  0.973  0.770  0.239  1.0
  O  O19  1  0.973  0.230  0.261  1.0
  O  O20  1  0.027  0.770  0.761  1.0
  O  O21  1  0.027  0.230  0.739  1.0
  O  O22  1  0.230  0.027  0.511  1.0
  O  O23  1  0.230  0.973  0.989  1.0
  O  O24  1  0.225  0.534  0.018  1.0
  O  O25  1  0.225  0.466  0.482  1.0
  O  O26  1  0.466  0.775  0.732  1.0
  O  O27  1  0.466  0.225  0.768  1.0
[/CIF]
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The crystal structure described by LiCuVO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. 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 Cu(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted VO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CuO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-71°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OLi2VCu trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.095
_cell_length_b   6.095
_cell_length_c   7.797
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.666
_cell_formula_units_Z   4
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  0.737  0.000  1.0
  Li  Li1  1  0.500  0.263  0.500  1.0
  Li  Li2  1  0.737  0.500  0.250  1.0
  Li  Li3  1  0.263  0.500  0.750  1.0
  V  V4  1  0.717  0.000  0.250  1.0
  V  V5  1  0.000  0.717  0.000  1.0
  V  V6  1  0.000  0.283  0.500  1.0
  V  V7  1  0.283  0.000  0.750  1.0
  Cu  Cu8  1  0.759  0.759  0.625  1.0
  Cu  Cu9  1  0.759  0.241  0.875  1.0
  Cu  Cu10  1  0.241  0.759  0.375  1.0
  Cu  Cu11  1  0.241  0.241  0.125  1.0
  O  O12  1  0.534  0.775  0.268  1.0
  O  O13  1  0.534  0.225  0.232  1.0
  O  O14  1  0.775  0.534  0.982  1.0
  O  O15  1  0.775  0.466  0.518  1.0
  O  O16  1  0.770  0.973  0.011  1.0
  O  O17  1  0.770  0.027  0.489  1.0
  O  O18  1  0.973  0.770  0.239  1.0
  O  O19  1  0.973  0.230  0.261  1.0
  O  O20  1  0.027  0.770  0.761  1.0
  O  O21  1  0.027  0.230  0.739  1.0
  O  O22  1  0.230  0.027  0.511  1.0
  O  O23  1  0.230  0.973  0.989  1.0
  O  O24  1  0.225  0.534  0.018  1.0
  O  O25  1  0.225  0.466  0.482  1.0
  O  O26  1  0.466  0.775  0.732  1.0
  O  O27  1  0.466  0.225  0.768  1.0
[/CIF]
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