The structure described by Hf3AlN crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted L-shaped geometry to three equivalent Al(1) and two equivalent N(1) atoms. In the second Hf site, Hf(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Al(1) and two equivalent N(1) atoms. Al(1) is bonded in a 8-coordinate geometry to two equivalent Hf(2) and six equivalent Hf(1) atoms. N(1) is bonded to two equivalent Hf(2) and four equivalent Hf(1) atoms to form a mixture of corner and edge-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 25°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3AlN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.898
_cell_length_b   5.898
_cell_length_c   8.839
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.479
_symmetry_Int_Tables_number   1
_cell_volume   165.303
_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  0.628  0.372  0.458  1.0
  Hf  Hf1  1  0.372  0.628  0.542  1.0
  Hf  Hf2  1  0.628  0.372  0.042  1.0
  Hf  Hf3  1  0.372  0.628  0.958  1.0
  Hf  Hf4  1  0.957  0.043  0.250  1.0
  Hf  Hf5  1  0.043  0.957  0.750  1.0
  Al  Al6  1  0.253  0.747  0.250  1.0
  Al  Al7  1  0.747  0.253  0.750  1.0
  N  N8  1  0.000  0.000  0.500  1.0
  N  N9  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Hf3AlN crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted L-shaped geometry to three equivalent Al(1) and two equivalent N(1) atoms. In the second Hf site, Hf(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Al(1) and two equivalent N(1) atoms. Al(1) is bonded in a 8-coordinate geometry to two equivalent Hf(2) and six equivalent Hf(1) atoms. N(1) is bonded to two equivalent Hf(2) and four equivalent Hf(1) atoms to form a mixture of corner and edge-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 25°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3AlN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.898
_cell_length_b   5.898
_cell_length_c   8.839
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.479
_symmetry_Int_Tables_number   1
_cell_volume   165.303
_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  0.628  0.372  0.458  1.0
  Hf  Hf1  1  0.372  0.628  0.542  1.0
  Hf  Hf2  1  0.628  0.372  0.042  1.0
  Hf  Hf3  1  0.372  0.628  0.958  1.0
  Hf  Hf4  1  0.957  0.043  0.250  1.0
  Hf  Hf5  1  0.043  0.957  0.750  1.0
  Al  Al6  1  0.253  0.747  0.250  1.0
  Al  Al7  1  0.747  0.253  0.750  1.0
  N  N8  1  0.000  0.000  0.500  1.0
  N  N9  1  0.000  0.000  0.000  1.0
[/CIF]
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