The material described by Li6ZnO4 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Zn(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, and edges with four equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Zn(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra,  an edgeedge with one Zn(1)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 tetrahedra. Zn(1) is bonded to four equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with eight equivalent Li(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra, and edges with four equivalent Li(2)O4 tetrahedra. O(1) is bonded to two equivalent Li(1), four equivalent Li(2), and one Zn(1) atom to form a mixture of distorted edge and corner-sharing OLi6Zn pentagonal bipyramids. is represented by the CIF card [CIF]
data_Li6ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.479
_cell_length_b   6.479
_cell_length_c   4.607
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   193.389
_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  0.000  0.500  0.457  1.0
  Li  Li1  1  0.500  0.000  0.043  1.0
  Li  Li2  1  0.281  0.719  0.500  1.0
  Li  Li3  1  0.219  0.219  0.000  1.0
  Li  Li4  1  0.781  0.781  0.000  1.0
  Li  Li5  1  0.719  0.281  0.500  1.0
  Li  Li6  1  0.219  0.781  0.000  1.0
  Li  Li7  1  0.281  0.281  0.500  1.0
  Li  Li8  1  0.719  0.719  0.500  1.0
  Li  Li9  1  0.500  0.000  0.543  1.0
  Li  Li10  1  0.000  0.500  0.957  1.0
  Li  Li11  1  0.781  0.219  0.000  1.0
  Zn  Zn12  1  0.500  0.500  0.000  1.0
  Zn  Zn13  1  0.000  0.000  0.500  1.0
  O  O14  1  0.736  0.000  0.282  1.0
  O  O15  1  0.500  0.236  0.782  1.0
  O  O16  1  0.236  0.500  0.218  1.0
  O  O17  1  0.000  0.264  0.718  1.0
  O  O18  1  0.000  0.736  0.718  1.0
  O  O19  1  0.500  0.764  0.782  1.0
  O  O20  1  0.264  0.000  0.282  1.0
  O  O21  1  0.764  0.500  0.218  1.0
[/CIF]
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The material described by Li6ZnO4 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Zn(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, and edges with four equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Zn(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra,  an edgeedge with one Zn(1)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 tetrahedra. Zn(1) is bonded to four equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with eight equivalent Li(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra, and edges with four equivalent Li(2)O4 tetrahedra. O(1) is bonded to two equivalent Li(1), four equivalent Li(2), and one Zn(1) atom to form a mixture of distorted edge and corner-sharing OLi6Zn pentagonal bipyramids. is represented by the CIF card [CIF]
data_Li6ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.479
_cell_length_b   6.479
_cell_length_c   4.607
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   193.389
_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  0.000  0.500  0.457  1.0
  Li  Li1  1  0.500  0.000  0.043  1.0
  Li  Li2  1  0.281  0.719  0.500  1.0
  Li  Li3  1  0.219  0.219  0.000  1.0
  Li  Li4  1  0.781  0.781  0.000  1.0
  Li  Li5  1  0.719  0.281  0.500  1.0
  Li  Li6  1  0.219  0.781  0.000  1.0
  Li  Li7  1  0.281  0.281  0.500  1.0
  Li  Li8  1  0.719  0.719  0.500  1.0
  Li  Li9  1  0.500  0.000  0.543  1.0
  Li  Li10  1  0.000  0.500  0.957  1.0
  Li  Li11  1  0.781  0.219  0.000  1.0
  Zn  Zn12  1  0.500  0.500  0.000  1.0
  Zn  Zn13  1  0.000  0.000  0.500  1.0
  O  O14  1  0.736  0.000  0.282  1.0
  O  O15  1  0.500  0.236  0.782  1.0
  O  O16  1  0.236  0.500  0.218  1.0
  O  O17  1  0.000  0.264  0.718  1.0
  O  O18  1  0.000  0.736  0.718  1.0
  O  O19  1  0.500  0.764  0.782  1.0
  O  O20  1  0.264  0.000  0.282  1.0
  O  O21  1  0.764  0.500  0.218  1.0
[/CIF]
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