The material described by Li8Hf3 crystallizes in the cubic Im-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a hexagonal planar geometry to six equivalent Li(2) atoms. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), four equivalent Li(2), and two equivalent Hf(1) atoms. Hf(1) is bonded in a 5-coordinate geometry to four equivalent Li(2) and one Hf(1) atom. is represented by the CIF file [CIF]
data_Li8Hf3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.182
_cell_length_b   9.182
_cell_length_c   9.182
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   595.961
_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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.193  0.193  0.385  1.0
  Li  Li5  1  0.807  0.000  0.193  1.0
  Li  Li6  1  0.000  0.807  0.193  1.0
  Li  Li7  1  0.807  0.193  0.000  1.0
  Li  Li8  1  0.193  0.385  0.193  1.0
  Li  Li9  1  0.000  0.193  0.807  1.0
  Li  Li10  1  0.193  0.807  0.000  1.0
  Li  Li11  1  0.193  0.000  0.807  1.0
  Li  Li12  1  0.385  0.193  0.193  1.0
  Li  Li13  1  0.807  0.807  0.615  1.0
  Li  Li14  1  0.807  0.615  0.807  1.0
  Li  Li15  1  0.615  0.807  0.807  1.0
  Hf  Hf16  1  0.614  0.614  0.000  1.0
  Hf  Hf17  1  0.386  0.000  0.386  1.0
  Hf  Hf18  1  0.000  0.386  0.386  1.0
  Hf  Hf19  1  0.386  0.386  0.000  1.0
  Hf  Hf20  1  0.614  0.000  0.614  1.0
  Hf  Hf21  1  0.000  0.614  0.614  1.0
[/CIF]
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The material described by Li8Hf3 crystallizes in the cubic Im-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a hexagonal planar geometry to six equivalent Li(2) atoms. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), four equivalent Li(2), and two equivalent Hf(1) atoms. Hf(1) is bonded in a 5-coordinate geometry to four equivalent Li(2) and one Hf(1) atom. is represented by the CIF file [CIF]
data_Li8Hf3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.182
_cell_length_b   9.182
_cell_length_c   9.182
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   595.961
_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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.193  0.193  0.385  1.0
  Li  Li5  1  0.807  0.000  0.193  1.0
  Li  Li6  1  0.000  0.807  0.193  1.0
  Li  Li7  1  0.807  0.193  0.000  1.0
  Li  Li8  1  0.193  0.385  0.193  1.0
  Li  Li9  1  0.000  0.193  0.807  1.0
  Li  Li10  1  0.193  0.807  0.000  1.0
  Li  Li11  1  0.193  0.000  0.807  1.0
  Li  Li12  1  0.385  0.193  0.193  1.0
  Li  Li13  1  0.807  0.807  0.615  1.0
  Li  Li14  1  0.807  0.615  0.807  1.0
  Li  Li15  1  0.615  0.807  0.807  1.0
  Hf  Hf16  1  0.614  0.614  0.000  1.0
  Hf  Hf17  1  0.386  0.000  0.386  1.0
  Hf  Hf18  1  0.000  0.386  0.386  1.0
  Hf  Hf19  1  0.386  0.386  0.000  1.0
  Hf  Hf20  1  0.614  0.000  0.614  1.0
  Hf  Hf21  1  0.000  0.614  0.614  1.0
[/CIF]
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