The material described by Hf3Zn3N crystallizes in the cubic Fd-3m space group. Hf(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Zn(2), four equivalent Zn(1), and two equivalent N(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Hf(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form distorted ZnHf6Zn6 cuboctahedra that share corners with three equivalent Zn(2)Hf6Zn6 cuboctahedra, corners with six equivalent Zn(1)Hf6Zn6 cuboctahedra, corners with three equivalent N(1)Hf6 octahedra, faces with four equivalent Zn(2)Hf6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Hf6Zn6 cuboctahedra, and faces with three equivalent N(1)Hf6 octahedra. The corner-sharing octahedral tilt angles are 44°. 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 Zn(1)Hf6Zn6 cuboctahedra, edges with six equivalent N(1)Hf6 octahedra, faces with six equivalent Zn(2)Hf6Zn6 cuboctahedra, and faces with eight equivalent Zn(1)Hf6Zn6 cuboctahedra. N(1) is bonded to six equivalent Hf(1) atoms to form NHf6 octahedra that share corners with six equivalent Zn(1)Hf6Zn6 cuboctahedra, corners with six equivalent N(1)Hf6 octahedra, edges with six equivalent Zn(2)Hf6Zn6 cuboctahedra, and faces with six equivalent Zn(1)Hf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3Zn3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.429
_cell_length_b   8.429
_cell_length_c   8.429
_cell_angle_alpha   60.001
_cell_angle_beta   60.001
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   423.503
_cell_formula_units_Z   4
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  0.814  0.186  0.186  1.0
  Hf  Hf1  1  0.186  0.814  0.186  1.0
  Hf  Hf2  1  0.814  0.814  0.186  1.0
  Hf  Hf3  1  0.186  0.814  0.814  1.0
  Hf  Hf4  1  0.814  0.186  0.814  1.0
  Hf  Hf5  1  0.186  0.186  0.814  1.0
  Hf  Hf6  1  0.436  0.064  0.064  1.0
  Hf  Hf7  1  0.064  0.436  0.064  1.0
  Hf  Hf8  1  0.436  0.436  0.064  1.0
  Hf  Hf9  1  0.064  0.436  0.436  1.0
  Hf  Hf10  1  0.436  0.064  0.436  1.0
  Hf  Hf11  1  0.064  0.064  0.436  1.0
  Zn  Zn12  1  0.418  0.418  0.745  1.0
  Zn  Zn13  1  0.418  0.418  0.418  1.0
  Zn  Zn14  1  0.745  0.418  0.418  1.0
  Zn  Zn15  1  0.418  0.745  0.418  1.0
  Zn  Zn16  1  0.832  0.832  0.505  1.0
  Zn  Zn17  1  0.832  0.832  0.832  1.0
  Zn  Zn18  1  0.505  0.832  0.832  1.0
  Zn  Zn19  1  0.832  0.505  0.832  1.0
  Zn  Zn20  1  0.625  0.625  0.125  1.0
  Zn  Zn21  1  0.625  0.625  0.625  1.0
  Zn  Zn22  1  0.125  0.625  0.625  1.0
  Zn  Zn23  1  0.625  0.125  0.625  1.0
  N  N24  1  0.125  0.125  0.625  1.0
  N  N25  1  0.125  0.125  0.125  1.0
  N  N26  1  0.625  0.125  0.125  1.0
  N  N27  1  0.125  0.625  0.125  1.0
[/CIF]
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The material described by Hf3Zn3N crystallizes in the cubic Fd-3m space group. Hf(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Zn(2), four equivalent Zn(1), and two equivalent N(1) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Hf(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form distorted ZnHf6Zn6 cuboctahedra that share corners with three equivalent Zn(2)Hf6Zn6 cuboctahedra, corners with six equivalent Zn(1)Hf6Zn6 cuboctahedra, corners with three equivalent N(1)Hf6 octahedra, faces with four equivalent Zn(2)Hf6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Hf6Zn6 cuboctahedra, and faces with three equivalent N(1)Hf6 octahedra. The corner-sharing octahedral tilt angles are 44°. 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 Zn(1)Hf6Zn6 cuboctahedra, edges with six equivalent N(1)Hf6 octahedra, faces with six equivalent Zn(2)Hf6Zn6 cuboctahedra, and faces with eight equivalent Zn(1)Hf6Zn6 cuboctahedra. N(1) is bonded to six equivalent Hf(1) atoms to form NHf6 octahedra that share corners with six equivalent Zn(1)Hf6Zn6 cuboctahedra, corners with six equivalent N(1)Hf6 octahedra, edges with six equivalent Zn(2)Hf6Zn6 cuboctahedra, and faces with six equivalent Zn(1)Hf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3Zn3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.429
_cell_length_b   8.429
_cell_length_c   8.429
_cell_angle_alpha   60.001
_cell_angle_beta   60.001
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   423.503
_cell_formula_units_Z   4
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  0.814  0.186  0.186  1.0
  Hf  Hf1  1  0.186  0.814  0.186  1.0
  Hf  Hf2  1  0.814  0.814  0.186  1.0
  Hf  Hf3  1  0.186  0.814  0.814  1.0
  Hf  Hf4  1  0.814  0.186  0.814  1.0
  Hf  Hf5  1  0.186  0.186  0.814  1.0
  Hf  Hf6  1  0.436  0.064  0.064  1.0
  Hf  Hf7  1  0.064  0.436  0.064  1.0
  Hf  Hf8  1  0.436  0.436  0.064  1.0
  Hf  Hf9  1  0.064  0.436  0.436  1.0
  Hf  Hf10  1  0.436  0.064  0.436  1.0
  Hf  Hf11  1  0.064  0.064  0.436  1.0
  Zn  Zn12  1  0.418  0.418  0.745  1.0
  Zn  Zn13  1  0.418  0.418  0.418  1.0
  Zn  Zn14  1  0.745  0.418  0.418  1.0
  Zn  Zn15  1  0.418  0.745  0.418  1.0
  Zn  Zn16  1  0.832  0.832  0.505  1.0
  Zn  Zn17  1  0.832  0.832  0.832  1.0
  Zn  Zn18  1  0.505  0.832  0.832  1.0
  Zn  Zn19  1  0.832  0.505  0.832  1.0
  Zn  Zn20  1  0.625  0.625  0.125  1.0
  Zn  Zn21  1  0.625  0.625  0.625  1.0
  Zn  Zn22  1  0.125  0.625  0.625  1.0
  Zn  Zn23  1  0.625  0.125  0.625  1.0
  N  N24  1  0.125  0.125  0.625  1.0
  N  N25  1  0.125  0.125  0.125  1.0
  N  N26  1  0.625  0.125  0.125  1.0
  N  N27  1  0.125  0.625  0.125  1.0
[/CIF]
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