The structure described by ZrAlN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Zr(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form ZrN6 octahedra that share corners with six equivalent Zr(1)N6 octahedra, edges with four equivalent Zr(1)N6 octahedra, and edges with eight equivalent Al(1)N6 octahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form AlN6 octahedra that share corners with six equivalent Al(1)N6 octahedra, edges with four equivalent Al(1)N6 octahedra, and edges with eight equivalent Zr(1)N6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Zr(1) and four equivalent Al(1) atoms to form NZr2Al4 octahedra that share corners with six equivalent N(1)Zr2Al4 octahedra, edges with four equivalent N(1)Zr2Al4 octahedra, and edges with eight equivalent N(2)Zr4Al2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to four equivalent Zr(1) and two equivalent Al(1) atoms to form NZr4Al2 octahedra that share corners with six equivalent N(2)Zr4Al2 octahedra, edges with four equivalent N(2)Zr4Al2 octahedra, and edges with eight equivalent N(1)Zr2Al4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAlN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.137
_cell_length_b   3.137
_cell_length_c   4.482
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   44.112
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.000  0.000  0.500  1.0
  N  N3  1  0.500  0.500  0.000  1.0
[/CIF]
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The structure described by ZrAlN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Zr(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form ZrN6 octahedra that share corners with six equivalent Zr(1)N6 octahedra, edges with four equivalent Zr(1)N6 octahedra, and edges with eight equivalent Al(1)N6 octahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form AlN6 octahedra that share corners with six equivalent Al(1)N6 octahedra, edges with four equivalent Al(1)N6 octahedra, and edges with eight equivalent Zr(1)N6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Zr(1) and four equivalent Al(1) atoms to form NZr2Al4 octahedra that share corners with six equivalent N(1)Zr2Al4 octahedra, edges with four equivalent N(1)Zr2Al4 octahedra, and edges with eight equivalent N(2)Zr4Al2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to four equivalent Zr(1) and two equivalent Al(1) atoms to form NZr4Al2 octahedra that share corners with six equivalent N(2)Zr4Al2 octahedra, edges with four equivalent N(2)Zr4Al2 octahedra, and edges with eight equivalent N(1)Zr2Al4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAlN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.137
_cell_length_b   3.137
_cell_length_c   4.482
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   44.112
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.000  0.000  0.500  1.0
  N  N3  1  0.500  0.500  0.000  1.0
[/CIF]
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