The compound described by Li7CuO4 crystallizes in the tetragonal P4_2/nmc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one Cu(1) and four equivalent O(1) atoms to form distorted LiCuO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra; corners with seven equivalent Li(1)CuO4 tetrahedra; edges with two equivalent Li(2)O4 tetrahedra; edges with three equivalent Li(3)Cu2O4 tetrahedra; and edges with four Li(1,1)CuO4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Li(3)Cu2O4 tetrahedra; corners with eight equivalent Li(1)CuO4 tetrahedra; edges with two equivalent Li(2)O4 tetrahedra; and edges with four Li(1,1)CuO4 tetrahedra. In the third Li site, Li(3) is bonded to two equivalent Cu(1) and four equivalent O(1) atoms to form distorted LiCu2O4 tetrahedra that share corners with two equivalent Li(3)Cu2O4 tetrahedra; corners with eight equivalent Li(2)O4 tetrahedra; and edges with twelve Li(1,1)CuO4 tetrahedra. In the fourth Li site, Li(1) is bonded to one Cu(1) and four equivalent O(1) atoms to form distorted LiCuO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with seven equivalent Li(1)CuO4 tetrahedra, edges with two equivalent Li(2)O4 tetrahedra, edges with three equivalent Li(3)Cu2O4 tetrahedra, and edges with four equivalent Li(1)CuO4 tetrahedra. Cu(1) is bonded in a 10-coordinate geometry to two equivalent Li(3); four Li(1,1); and four equivalent O(1) atoms. O(1) is bonded in a body-centered cubic geometry to one Li(3); two equivalent Li(2); four Li(1,1); and one Cu(1) atom. is represented by the CIF file [CIF]
data_Li7CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.687
_cell_length_b   6.687
_cell_length_c   4.731
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.536
_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  0.751  0.751  0.000  1.0
  Li  Li1  1  0.249  0.751  0.000  1.0
  Li  Li2  1  0.500  0.000  0.510  1.0
  Li  Li3  1  0.000  0.000  0.000  1.0
  Li  Li4  1  0.500  0.000  0.010  1.0
  Li  Li5  1  0.751  0.249  0.000  1.0
  Li  Li6  1  0.249  0.249  0.000  1.0
  Li  Li7  1  0.251  0.251  0.500  1.0
  Li  Li8  1  0.749  0.251  0.500  1.0
  Li  Li9  1  0.000  0.500  0.490  1.0
  Li  Li10  1  0.500  0.500  0.500  1.0
  Li  Li11  1  0.000  0.500  0.990  1.0
  Li  Li12  1  0.251  0.749  0.500  1.0
  Li  Li13  1  0.749  0.749  0.500  1.0
  Cu  Cu14  1  0.000  0.000  0.500  1.0
  Cu  Cu15  1  0.500  0.500  0.000  1.0
  O  O16  1  0.500  0.759  0.262  1.0
  O  O17  1  0.741  0.000  0.762  1.0
  O  O18  1  0.259  0.000  0.762  1.0
  O  O19  1  0.500  0.241  0.262  1.0
  O  O20  1  0.000  0.259  0.238  1.0
  O  O21  1  0.241  0.500  0.738  1.0
  O  O22  1  0.759  0.500  0.738  1.0
  O  O23  1  0.000  0.741  0.238  1.0
[/CIF]
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The compound described by Li7CuO4 crystallizes in the tetragonal P4_2/nmc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one Cu(1) and four equivalent O(1) atoms to form distorted LiCuO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra; corners with seven equivalent Li(1)CuO4 tetrahedra; edges with two equivalent Li(2)O4 tetrahedra; edges with three equivalent Li(3)Cu2O4 tetrahedra; and edges with four Li(1,1)CuO4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Li(3)Cu2O4 tetrahedra; corners with eight equivalent Li(1)CuO4 tetrahedra; edges with two equivalent Li(2)O4 tetrahedra; and edges with four Li(1,1)CuO4 tetrahedra. In the third Li site, Li(3) is bonded to two equivalent Cu(1) and four equivalent O(1) atoms to form distorted LiCu2O4 tetrahedra that share corners with two equivalent Li(3)Cu2O4 tetrahedra; corners with eight equivalent Li(2)O4 tetrahedra; and edges with twelve Li(1,1)CuO4 tetrahedra. In the fourth Li site, Li(1) is bonded to one Cu(1) and four equivalent O(1) atoms to form distorted LiCuO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with seven equivalent Li(1)CuO4 tetrahedra, edges with two equivalent Li(2)O4 tetrahedra, edges with three equivalent Li(3)Cu2O4 tetrahedra, and edges with four equivalent Li(1)CuO4 tetrahedra. Cu(1) is bonded in a 10-coordinate geometry to two equivalent Li(3); four Li(1,1); and four equivalent O(1) atoms. O(1) is bonded in a body-centered cubic geometry to one Li(3); two equivalent Li(2); four Li(1,1); and one Cu(1) atom. is represented by the CIF file [CIF]
data_Li7CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.687
_cell_length_b   6.687
_cell_length_c   4.731
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.536
_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  0.751  0.751  0.000  1.0
  Li  Li1  1  0.249  0.751  0.000  1.0
  Li  Li2  1  0.500  0.000  0.510  1.0
  Li  Li3  1  0.000  0.000  0.000  1.0
  Li  Li4  1  0.500  0.000  0.010  1.0
  Li  Li5  1  0.751  0.249  0.000  1.0
  Li  Li6  1  0.249  0.249  0.000  1.0
  Li  Li7  1  0.251  0.251  0.500  1.0
  Li  Li8  1  0.749  0.251  0.500  1.0
  Li  Li9  1  0.000  0.500  0.490  1.0
  Li  Li10  1  0.500  0.500  0.500  1.0
  Li  Li11  1  0.000  0.500  0.990  1.0
  Li  Li12  1  0.251  0.749  0.500  1.0
  Li  Li13  1  0.749  0.749  0.500  1.0
  Cu  Cu14  1  0.000  0.000  0.500  1.0
  Cu  Cu15  1  0.500  0.500  0.000  1.0
  O  O16  1  0.500  0.759  0.262  1.0
  O  O17  1  0.741  0.000  0.762  1.0
  O  O18  1  0.259  0.000  0.762  1.0
  O  O19  1  0.500  0.241  0.262  1.0
  O  O20  1  0.000  0.259  0.238  1.0
  O  O21  1  0.241  0.500  0.738  1.0
  O  O22  1  0.759  0.500  0.738  1.0
  O  O23  1  0.000  0.741  0.238  1.0
[/CIF]
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