The material 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 two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with two equivalent V(1)O6 octahedra. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), and two equivalent Cu(1) atoms to form a mixture of edge and corner-sharing OLiVCu2 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_LiVCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.166
_cell_length_b   6.166
_cell_length_c   6.166
_cell_angle_alpha   125.494
_cell_angle_beta   124.982
_cell_angle_gamma   81.144
_symmetry_Int_Tables_number   1
_cell_volume   150.651
_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  0.400  0.150  0.250  1.0
  Li  Li1  1  0.600  0.850  0.750  1.0
  V  V2  1  0.500  0.500  0.000  1.0
  V  V3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.258  0.288  0.970  1.0
  O  O7  1  0.265  0.293  0.527  1.0
  O  O8  1  0.265  0.738  0.973  1.0
  O  O9  1  0.818  0.288  0.530  1.0
  O  O10  1  0.182  0.712  0.470  1.0
  O  O11  1  0.735  0.707  0.473  1.0
  O  O12  1  0.735  0.262  0.027  1.0
  O  O13  1  0.742  0.712  0.030  1.0
[/CIF]
.
The material 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 two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with two equivalent V(1)O6 octahedra. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), and two equivalent Cu(1) atoms to form a mixture of edge and corner-sharing OLiVCu2 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_LiVCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.166
_cell_length_b   6.166
_cell_length_c   6.166
_cell_angle_alpha   125.494
_cell_angle_beta   124.982
_cell_angle_gamma   81.144
_symmetry_Int_Tables_number   1
_cell_volume   150.651
_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  0.400  0.150  0.250  1.0
  Li  Li1  1  0.600  0.850  0.750  1.0
  V  V2  1  0.500  0.500  0.000  1.0
  V  V3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.258  0.288  0.970  1.0
  O  O7  1  0.265  0.293  0.527  1.0
  O  O8  1  0.265  0.738  0.973  1.0
  O  O9  1  0.818  0.288  0.530  1.0
  O  O10  1  0.182  0.712  0.470  1.0
  O  O11  1  0.735  0.707  0.473  1.0
  O  O12  1  0.735  0.262  0.027  1.0
  O  O13  1  0.742  0.712  0.030  1.0
[/CIF]
.