The material structure described by Zr3AlN crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Al(1) and two equivalent N(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted L-shaped geometry to three equivalent Al(1) and two equivalent N(1) atoms. Al(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1) and six equivalent Zr(2) atoms. N(1) is bonded to two equivalent Zr(1) and four equivalent Zr(2) atoms to form a mixture of corner and edge-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 26°. is represented by the CIF file [CIF]
data_Zr3AlN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.369
_cell_length_b   6.016
_cell_length_c   8.994
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.257
_symmetry_Int_Tables_number   1
_cell_volume   174.991
_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  0.045  0.089  0.750  1.0
  Zr  Zr1  1  0.955  0.911  0.250  1.0
  Zr  Zr2  1  0.373  0.746  0.543  1.0
  Zr  Zr3  1  0.627  0.254  0.457  1.0
  Zr  Zr4  1  0.627  0.254  0.043  1.0
  Zr  Zr5  1  0.373  0.746  0.957  1.0
  Al  Al6  1  0.253  0.506  0.250  1.0
  Al  Al7  1  0.747  0.494  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]
.
The material structure described by Zr3AlN crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Al(1) and two equivalent N(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted L-shaped geometry to three equivalent Al(1) and two equivalent N(1) atoms. Al(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1) and six equivalent Zr(2) atoms. N(1) is bonded to two equivalent Zr(1) and four equivalent Zr(2) atoms to form a mixture of corner and edge-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 26°. is represented by the CIF file [CIF]
data_Zr3AlN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.369
_cell_length_b   6.016
_cell_length_c   8.994
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.257
_symmetry_Int_Tables_number   1
_cell_volume   174.991
_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  0.045  0.089  0.750  1.0
  Zr  Zr1  1  0.955  0.911  0.250  1.0
  Zr  Zr2  1  0.373  0.746  0.543  1.0
  Zr  Zr3  1  0.627  0.254  0.457  1.0
  Zr  Zr4  1  0.627  0.254  0.043  1.0
  Zr  Zr5  1  0.373  0.746  0.957  1.0
  Al  Al6  1  0.253  0.506  0.250  1.0
  Al  Al7  1  0.747  0.494  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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