The structure described by Hf6Zn6N crystallizes in the cubic Fd-3m space group. Hf(1) is bonded in a single-bond geometry to two equivalent Zn(2), four equivalent Zn(1), and one N(1) atom. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 12-coordinate geometry to six equivalent Hf(1), three equivalent Zn(1), and three equivalent Zn(2) atoms. In the second Zn site, Zn(2) is bonded to six equivalent Hf(1) and six equivalent Zn(1) atoms to form ZnHf6Zn6 cuboctahedra that share corners with six equivalent N(1)Hf6 octahedra and faces with six equivalent Zn(2)Hf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. N(1) is bonded to six equivalent Hf(1) atoms to form NHf6 octahedra that share corners with twelve equivalent Zn(2)Hf6Zn6 cuboctahedra. is represented by the CIF file [CIF]
data_Hf6Zn6N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.408
_cell_length_b   8.408
_cell_length_c   8.408
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   420.313
_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
  Hf  Hf0  1  0.190  0.810  0.190  1.0
  Hf  Hf1  1  0.440  0.060  0.440  1.0
  Hf  Hf2  1  0.440  0.060  0.060  1.0
  Hf  Hf3  1  0.440  0.440  0.060  1.0
  Hf  Hf4  1  0.190  0.810  0.810  1.0
  Hf  Hf5  1  0.060  0.440  0.060  1.0
  Hf  Hf6  1  0.810  0.810  0.190  1.0
  Hf  Hf7  1  0.060  0.440  0.440  1.0
  Hf  Hf8  1  0.190  0.190  0.810  1.0
  Hf  Hf9  1  0.810  0.190  0.190  1.0
  Hf  Hf10  1  0.810  0.190  0.810  1.0
  Hf  Hf11  1  0.060  0.060  0.440  1.0
  Zn  Zn12  1  0.832  0.505  0.832  1.0
  Zn  Zn13  1  0.418  0.418  0.745  1.0
  Zn  Zn14  1  0.745  0.418  0.418  1.0
  Zn  Zn15  1  0.418  0.418  0.418  1.0
  Zn  Zn16  1  0.832  0.832  0.505  1.0
  Zn  Zn17  1  0.418  0.745  0.418  1.0
  Zn  Zn18  1  0.832  0.832  0.832  1.0
  Zn  Zn19  1  0.505  0.832  0.832  1.0
  Zn  Zn20  1  0.625  0.125  0.625  1.0
  Zn  Zn21  1  0.625  0.625  0.125  1.0
  Zn  Zn22  1  0.125  0.625  0.625  1.0
  Zn  Zn23  1  0.625  0.625  0.625  1.0
  N  N24  1  0.000  0.000  1.000  1.0
  N  N25  1  0.250  0.250  0.250  1.0
[/CIF]
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The structure described by Hf6Zn6N crystallizes in the cubic Fd-3m space group. Hf(1) is bonded in a single-bond geometry to two equivalent Zn(2), four equivalent Zn(1), and one N(1) atom. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 12-coordinate geometry to six equivalent Hf(1), three equivalent Zn(1), and three equivalent Zn(2) atoms. In the second Zn site, Zn(2) is bonded to six equivalent Hf(1) and six equivalent Zn(1) atoms to form ZnHf6Zn6 cuboctahedra that share corners with six equivalent N(1)Hf6 octahedra and faces with six equivalent Zn(2)Hf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. N(1) is bonded to six equivalent Hf(1) atoms to form NHf6 octahedra that share corners with twelve equivalent Zn(2)Hf6Zn6 cuboctahedra. is represented by the CIF file [CIF]
data_Hf6Zn6N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.408
_cell_length_b   8.408
_cell_length_c   8.408
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   420.313
_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
  Hf  Hf0  1  0.190  0.810  0.190  1.0
  Hf  Hf1  1  0.440  0.060  0.440  1.0
  Hf  Hf2  1  0.440  0.060  0.060  1.0
  Hf  Hf3  1  0.440  0.440  0.060  1.0
  Hf  Hf4  1  0.190  0.810  0.810  1.0
  Hf  Hf5  1  0.060  0.440  0.060  1.0
  Hf  Hf6  1  0.810  0.810  0.190  1.0
  Hf  Hf7  1  0.060  0.440  0.440  1.0
  Hf  Hf8  1  0.190  0.190  0.810  1.0
  Hf  Hf9  1  0.810  0.190  0.190  1.0
  Hf  Hf10  1  0.810  0.190  0.810  1.0
  Hf  Hf11  1  0.060  0.060  0.440  1.0
  Zn  Zn12  1  0.832  0.505  0.832  1.0
  Zn  Zn13  1  0.418  0.418  0.745  1.0
  Zn  Zn14  1  0.745  0.418  0.418  1.0
  Zn  Zn15  1  0.418  0.418  0.418  1.0
  Zn  Zn16  1  0.832  0.832  0.505  1.0
  Zn  Zn17  1  0.418  0.745  0.418  1.0
  Zn  Zn18  1  0.832  0.832  0.832  1.0
  Zn  Zn19  1  0.505  0.832  0.832  1.0
  Zn  Zn20  1  0.625  0.125  0.625  1.0
  Zn  Zn21  1  0.625  0.625  0.125  1.0
  Zn  Zn22  1  0.125  0.625  0.625  1.0
  Zn  Zn23  1  0.625  0.625  0.625  1.0
  N  N24  1  0.000  0.000  1.000  1.0
  N  N25  1  0.250  0.250  0.250  1.0
[/CIF]
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