The crystal structure described by LiCuVO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) 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)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. V(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one 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   6.077
_cell_length_b   6.077
_cell_length_c   6.077
_cell_angle_alpha   123.900
_cell_angle_beta   122.817
_cell_angle_gamma   84.278
_symmetry_Int_Tables_number   1
_cell_volume   149.797
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.135  0.385  0.750  1.0
  V  V3  1  0.865  0.615  0.250  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.250  0.234  0.485  1.0
  O  O7  1  0.750  0.235  0.985  1.0
  O  O8  1  0.750  0.766  0.515  1.0
  O  O9  1  0.250  0.765  0.015  1.0
  O  O10  1  0.788  0.276  0.512  1.0
  O  O11  1  0.212  0.724  0.488  1.0
  O  O12  1  0.736  0.724  0.012  1.0
  O  O13  1  0.264  0.276  0.988  1.0
[/CIF]
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The crystal structure described by LiCuVO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) 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)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. V(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one 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   6.077
_cell_length_b   6.077
_cell_length_c   6.077
_cell_angle_alpha   123.900
_cell_angle_beta   122.817
_cell_angle_gamma   84.278
_symmetry_Int_Tables_number   1
_cell_volume   149.797
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.135  0.385  0.750  1.0
  V  V3  1  0.865  0.615  0.250  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.250  0.234  0.485  1.0
  O  O7  1  0.750  0.235  0.985  1.0
  O  O8  1  0.750  0.766  0.515  1.0
  O  O9  1  0.250  0.765  0.015  1.0
  O  O10  1  0.788  0.276  0.512  1.0
  O  O11  1  0.212  0.724  0.488  1.0
  O  O12  1  0.736  0.724  0.012  1.0
  O  O13  1  0.264  0.276  0.988  1.0
[/CIF]
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