The structure described by Na3Hf is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded to eight equivalent Na(1) and four equivalent Hf(1) atoms to form distorted NaNa8Hf4 cuboctahedra that share corners with four equivalent Hf(1)Na12 cuboctahedra, corners with fourteen equivalent Na(1)Na8Hf4 cuboctahedra, edges with six equivalent Hf(1)Na12 cuboctahedra, edges with twelve equivalent Na(1)Na8Hf4 cuboctahedra, faces with four equivalent Hf(1)Na12 cuboctahedra, and faces with sixteen equivalent Na(1)Na8Hf4 cuboctahedra. Hf(1) is bonded to twelve equivalent Na(1) atoms to form HfNa12 cuboctahedra that share corners with six equivalent Hf(1)Na12 cuboctahedra, corners with twelve equivalent Na(1)Na8Hf4 cuboctahedra, edges with eighteen equivalent Na(1)Na8Hf4 cuboctahedra, faces with eight equivalent Hf(1)Na12 cuboctahedra, and faces with twelve equivalent Na(1)Na8Hf4 cuboctahedra. is represented by the CIF card [CIF]
data_Na3Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.926
_cell_length_b   6.926
_cell_length_c   5.650
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   234.739
_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
  Na  Na0  1  0.168  0.336  0.250  1.0
  Na  Na1  1  0.664  0.832  0.250  1.0
  Na  Na2  1  0.168  0.832  0.250  1.0
  Na  Na3  1  0.832  0.664  0.750  1.0
  Na  Na4  1  0.336  0.168  0.750  1.0
  Na  Na5  1  0.832  0.168  0.750  1.0
  Hf  Hf6  1  0.333  0.667  0.750  1.0
  Hf  Hf7  1  0.667  0.333  0.250  1.0
[/CIF]
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The structure described by Na3Hf is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded to eight equivalent Na(1) and four equivalent Hf(1) atoms to form distorted NaNa8Hf4 cuboctahedra that share corners with four equivalent Hf(1)Na12 cuboctahedra, corners with fourteen equivalent Na(1)Na8Hf4 cuboctahedra, edges with six equivalent Hf(1)Na12 cuboctahedra, edges with twelve equivalent Na(1)Na8Hf4 cuboctahedra, faces with four equivalent Hf(1)Na12 cuboctahedra, and faces with sixteen equivalent Na(1)Na8Hf4 cuboctahedra. Hf(1) is bonded to twelve equivalent Na(1) atoms to form HfNa12 cuboctahedra that share corners with six equivalent Hf(1)Na12 cuboctahedra, corners with twelve equivalent Na(1)Na8Hf4 cuboctahedra, edges with eighteen equivalent Na(1)Na8Hf4 cuboctahedra, faces with eight equivalent Hf(1)Na12 cuboctahedra, and faces with twelve equivalent Na(1)Na8Hf4 cuboctahedra. is represented by the CIF card [CIF]
data_Na3Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.926
_cell_length_b   6.926
_cell_length_c   5.650
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   234.739
_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
  Na  Na0  1  0.168  0.336  0.250  1.0
  Na  Na1  1  0.664  0.832  0.250  1.0
  Na  Na2  1  0.168  0.832  0.250  1.0
  Na  Na3  1  0.832  0.664  0.750  1.0
  Na  Na4  1  0.336  0.168  0.750  1.0
  Na  Na5  1  0.832  0.168  0.750  1.0
  Hf  Hf6  1  0.333  0.667  0.750  1.0
  Hf  Hf7  1  0.667  0.333  0.250  1.0
[/CIF]
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