The crystal structure described by LiCuVO4 crystallizes in the orthorhombic Imma space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. V(1) is bonded in a distorted tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_LiVCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.986
_cell_length_b   5.961
_cell_length_c   7.045
_cell_angle_alpha   115.026
_cell_angle_beta   115.141
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   201.220
_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  0.500  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  V  V2  1  0.429  0.679  0.858  1.0
  V  V3  1  0.571  0.321  0.142  1.0
  Cu  Cu4  1  0.000  0.500  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.669  0.632  0.338  1.0
  O  O7  1  0.331  0.368  0.662  1.0
  O  O8  1  0.331  0.795  0.662  1.0
  O  O9  1  0.669  0.205  0.338  1.0
  O  O10  1  0.226  0.267  0.035  1.0
  O  O11  1  0.191  0.733  0.965  1.0
  O  O12  1  0.774  0.733  0.965  1.0
  O  O13  1  0.809  0.267  0.035  1.0
[/CIF]
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The crystal structure described by LiCuVO4 crystallizes in the orthorhombic Imma space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. V(1) is bonded in a distorted tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_LiVCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.986
_cell_length_b   5.961
_cell_length_c   7.045
_cell_angle_alpha   115.026
_cell_angle_beta   115.141
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   201.220
_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  0.500  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  V  V2  1  0.429  0.679  0.858  1.0
  V  V3  1  0.571  0.321  0.142  1.0
  Cu  Cu4  1  0.000  0.500  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.669  0.632  0.338  1.0
  O  O7  1  0.331  0.368  0.662  1.0
  O  O8  1  0.331  0.795  0.662  1.0
  O  O9  1  0.669  0.205  0.338  1.0
  O  O10  1  0.226  0.267  0.035  1.0
  O  O11  1  0.191  0.733  0.965  1.0
  O  O12  1  0.774  0.733  0.965  1.0
  O  O13  1  0.809  0.267  0.035  1.0
[/CIF]
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