The crystal structure described by Zr5Al3N crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to five equivalent Al(1) and two equivalent N(1) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Zr(2) and six equivalent Al(1) atoms. Al(1) is bonded in a 9-coordinate geometry to four equivalent Zr(2) and five equivalent Zr(1) atoms. N(1) is bonded to six equivalent Zr(1) atoms to form face-sharing NZr6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr5Al3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.246
_cell_length_b   8.246
_cell_length_c   5.690
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   335.015
_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
  Zr  Zr0  1  0.223  0.000  0.250  1.0
  Zr  Zr1  1  0.777  0.000  0.750  1.0
  Zr  Zr2  1  0.000  0.223  0.250  1.0
  Zr  Zr3  1  0.000  0.777  0.750  1.0
  Zr  Zr4  1  0.777  0.777  0.250  1.0
  Zr  Zr5  1  0.223  0.223  0.750  1.0
  Zr  Zr6  1  0.333  0.667  0.000  1.0
  Zr  Zr7  1  0.667  0.333  0.000  1.0
  Zr  Zr8  1  0.667  0.333  0.500  1.0
  Zr  Zr9  1  0.333  0.667  0.500  1.0
  Al  Al10  1  0.597  0.000  0.250  1.0
  Al  Al11  1  0.403  0.000  0.750  1.0
  Al  Al12  1  0.000  0.597  0.250  1.0
  Al  Al13  1  0.000  0.403  0.750  1.0
  Al  Al14  1  0.403  0.403  0.250  1.0
  Al  Al15  1  0.597  0.597  0.750  1.0
  N  N16  1  0.000  0.000  0.000  1.0
  N  N17  1  0.000  0.000  0.500  1.0
[/CIF]
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The crystal structure described by Zr5Al3N crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to five equivalent Al(1) and two equivalent N(1) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Zr(2) and six equivalent Al(1) atoms. Al(1) is bonded in a 9-coordinate geometry to four equivalent Zr(2) and five equivalent Zr(1) atoms. N(1) is bonded to six equivalent Zr(1) atoms to form face-sharing NZr6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr5Al3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.246
_cell_length_b   8.246
_cell_length_c   5.690
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   335.015
_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
  Zr  Zr0  1  0.223  0.000  0.250  1.0
  Zr  Zr1  1  0.777  0.000  0.750  1.0
  Zr  Zr2  1  0.000  0.223  0.250  1.0
  Zr  Zr3  1  0.000  0.777  0.750  1.0
  Zr  Zr4  1  0.777  0.777  0.250  1.0
  Zr  Zr5  1  0.223  0.223  0.750  1.0
  Zr  Zr6  1  0.333  0.667  0.000  1.0
  Zr  Zr7  1  0.667  0.333  0.000  1.0
  Zr  Zr8  1  0.667  0.333  0.500  1.0
  Zr  Zr9  1  0.333  0.667  0.500  1.0
  Al  Al10  1  0.597  0.000  0.250  1.0
  Al  Al11  1  0.403  0.000  0.750  1.0
  Al  Al12  1  0.000  0.597  0.250  1.0
  Al  Al13  1  0.000  0.403  0.750  1.0
  Al  Al14  1  0.403  0.403  0.250  1.0
  Al  Al15  1  0.597  0.597  0.750  1.0
  N  N16  1  0.000  0.000  0.000  1.0
  N  N17  1  0.000  0.000  0.500  1.0
[/CIF]
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