The material structure described by LiCuVO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Cu(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, and  an edgeedge with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 67-70°. 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 Cu(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-54°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent V(1)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one Cu(1) atom. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing OLiVCu2 tetrahedra. is represented by the CIF card [CIF]
data_LiVCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.089
_cell_length_b   5.089
_cell_length_c   6.397
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.416
_symmetry_Int_Tables_number   1
_cell_volume   155.257
_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  0.669  0.331  0.750  1.0
  Li  Li1  1  0.331  0.669  0.250  1.0
  V  V2  1  0.652  0.348  0.250  1.0
  V  V3  1  0.348  0.652  0.750  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.769  0.231  0.026  1.0
  O  O7  1  0.769  0.231  0.474  1.0
  O  O8  1  0.282  0.242  0.250  1.0
  O  O9  1  0.242  0.282  0.750  1.0
  O  O10  1  0.758  0.718  0.250  1.0
  O  O11  1  0.718  0.758  0.750  1.0
  O  O12  1  0.231  0.769  0.974  1.0
  O  O13  1  0.231  0.769  0.526  1.0
[/CIF]
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The material structure described by LiCuVO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Cu(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, and  an edgeedge with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 67-70°. 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 Cu(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-54°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent V(1)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one Cu(1) atom. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing OLiVCu2 tetrahedra. is represented by the CIF card [CIF]
data_LiVCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.089
_cell_length_b   5.089
_cell_length_c   6.397
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.416
_symmetry_Int_Tables_number   1
_cell_volume   155.257
_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  0.669  0.331  0.750  1.0
  Li  Li1  1  0.331  0.669  0.250  1.0
  V  V2  1  0.652  0.348  0.250  1.0
  V  V3  1  0.348  0.652  0.750  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.769  0.231  0.026  1.0
  O  O7  1  0.769  0.231  0.474  1.0
  O  O8  1  0.282  0.242  0.250  1.0
  O  O9  1  0.242  0.282  0.750  1.0
  O  O10  1  0.758  0.718  0.250  1.0
  O  O11  1  0.718  0.758  0.750  1.0
  O  O12  1  0.231  0.769  0.974  1.0
  O  O13  1  0.231  0.769  0.526  1.0
[/CIF]
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