The material described by Li7(CuO2)6 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(1)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Li(4)O4 trigonal pyramids. In the fourth Li site, Li(4) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, and  an edgeedge with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Cu(1), and one Cu(2) atom to form a mixture of corner and edge-sharing OLi3Cu2 square pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Cu(1), and one Cu(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(4), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OLi3Cu2 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(4), two equivalent Li(3), one Cu(2), and one Cu(3) atom to form a mixture of corner and edge-sharing OLi3Cu2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(4), one Cu(1), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OLi3Cu2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li7(CuO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.213
_cell_length_b   6.857
_cell_length_c   8.256
_cell_angle_alpha   101.463
_cell_angle_beta   105.417
_cell_angle_gamma   99.800
_symmetry_Int_Tables_number   1
_cell_volume   270.942
_cell_formula_units_Z   1
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  0.591  0.880  0.913  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.409  0.120  0.087  1.0
  Li  Li3  1  0.501  0.512  0.332  1.0
  Li  Li4  1  0.409  0.118  0.420  1.0
  Li  Li5  1  0.591  0.882  0.580  1.0
  Li  Li6  1  0.499  0.488  0.668  1.0
  Cu  Cu7  1  0.951  0.266  0.869  1.0
  Cu  Cu8  1  0.959  0.271  0.207  1.0
  Cu  Cu9  1  0.959  0.271  0.537  1.0
  Cu  Cu10  1  0.049  0.734  0.131  1.0
  Cu  Cu11  1  0.041  0.729  0.463  1.0
  Cu  Cu12  1  0.041  0.729  0.793  1.0
  O  O13  1  0.786  0.663  0.908  1.0
  O  O14  1  0.705  0.181  0.985  1.0
  O  O15  1  0.796  0.645  0.239  1.0
  O  O16  1  0.700  0.206  0.318  1.0
  O  O17  1  0.780  0.661  0.573  1.0
  O  O18  1  0.703  0.185  0.643  1.0
  O  O19  1  0.295  0.819  0.015  1.0
  O  O20  1  0.214  0.337  0.092  1.0
  O  O21  1  0.297  0.815  0.357  1.0
  O  O22  1  0.220  0.339  0.427  1.0
  O  O23  1  0.300  0.794  0.682  1.0
  O  O24  1  0.204  0.355  0.761  1.0
[/CIF]
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The material described by Li7(CuO2)6 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(1)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Li(4)O4 trigonal pyramids. In the fourth Li site, Li(4) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, and  an edgeedge with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Cu(1), and one Cu(2) atom to form a mixture of corner and edge-sharing OLi3Cu2 square pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Cu(1), and one Cu(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(4), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OLi3Cu2 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(4), two equivalent Li(3), one Cu(2), and one Cu(3) atom to form a mixture of corner and edge-sharing OLi3Cu2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(4), one Cu(1), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OLi3Cu2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li7(CuO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.213
_cell_length_b   6.857
_cell_length_c   8.256
_cell_angle_alpha   101.463
_cell_angle_beta   105.417
_cell_angle_gamma   99.800
_symmetry_Int_Tables_number   1
_cell_volume   270.942
_cell_formula_units_Z   1
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  0.591  0.880  0.913  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.409  0.120  0.087  1.0
  Li  Li3  1  0.501  0.512  0.332  1.0
  Li  Li4  1  0.409  0.118  0.420  1.0
  Li  Li5  1  0.591  0.882  0.580  1.0
  Li  Li6  1  0.499  0.488  0.668  1.0
  Cu  Cu7  1  0.951  0.266  0.869  1.0
  Cu  Cu8  1  0.959  0.271  0.207  1.0
  Cu  Cu9  1  0.959  0.271  0.537  1.0
  Cu  Cu10  1  0.049  0.734  0.131  1.0
  Cu  Cu11  1  0.041  0.729  0.463  1.0
  Cu  Cu12  1  0.041  0.729  0.793  1.0
  O  O13  1  0.786  0.663  0.908  1.0
  O  O14  1  0.705  0.181  0.985  1.0
  O  O15  1  0.796  0.645  0.239  1.0
  O  O16  1  0.700  0.206  0.318  1.0
  O  O17  1  0.780  0.661  0.573  1.0
  O  O18  1  0.703  0.185  0.643  1.0
  O  O19  1  0.295  0.819  0.015  1.0
  O  O20  1  0.214  0.337  0.092  1.0
  O  O21  1  0.297  0.815  0.357  1.0
  O  O22  1  0.220  0.339  0.427  1.0
  O  O23  1  0.300  0.794  0.682  1.0
  O  O24  1  0.204  0.355  0.761  1.0
[/CIF]
.