The material structure described by ZrAl3N4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. Zr(1) is bonded to two equivalent N(3) and four equivalent N(2) atoms to form ZrN6 octahedra that share corners with two equivalent Zr(1)N6 octahedra, corners with four equivalent Al(2)N6 octahedra, edges with two equivalent Zr(1)N6 octahedra, edges with two equivalent Al(2)N6 octahedra, and edges with eight equivalent Al(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form AlN6 octahedra that share corners with six equivalent Al(1)N6 octahedra, edges with four equivalent Zr(1)N6 octahedra, edges with four equivalent Al(1)N6 octahedra, and edges with four equivalent Al(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Al site, Al(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form AlN6 octahedra that share corners with two equivalent Al(2)N6 octahedra, corners with four equivalent Zr(1)N6 octahedra, edges with two equivalent Zr(1)N6 octahedra, edges with two equivalent Al(2)N6 octahedra, and edges with eight equivalent Al(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Al(2) and four equivalent Al(1) atoms to form NAl6 octahedra that share corners with two equivalent N(1)Al6 octahedra, corners with four equivalent N(3)Zr2Al4 octahedra, edges with two equivalent N(1)Al6 octahedra, edges with two equivalent N(3)Zr2Al4 octahedra, and edges with eight equivalent N(2)Zr2Al4 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second N site, N(2) is bonded to two equivalent Zr(1), two equivalent Al(1), and two equivalent Al(2) atoms to form NZr2Al4 octahedra that share corners with six equivalent N(2)Zr2Al4 octahedra, edges with four equivalent N(1)Al6 octahedra, edges with four equivalent N(2)Zr2Al4 octahedra, and edges with four equivalent N(3)Zr2Al4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third N site, N(3) is bonded to two equivalent Zr(1) and four equivalent Al(1) atoms to form NZr2Al4 octahedra that share corners with two equivalent N(3)Zr2Al4 octahedra, corners with four equivalent N(1)Al6 octahedra, edges with two equivalent N(1)Al6 octahedra, edges with two equivalent N(3)Zr2Al4 octahedra, and edges with eight equivalent N(2)Zr2Al4 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_ZrAl3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.946
_cell_length_b   4.321
_cell_length_c   6.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   77.705
_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  0.265  1.0
  Al  Al2  1  0.000  0.000  0.500  1.0
  Al  Al3  1  0.500  0.500  0.735  1.0
  N  N4  1  0.000  0.500  0.500  1.0
  N  N5  1  0.500  0.000  0.718  1.0
  N  N6  1  0.000  0.500  0.000  1.0
  N  N7  1  0.500  0.000  0.282  1.0
[/CIF]
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The material structure described by ZrAl3N4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. Zr(1) is bonded to two equivalent N(3) and four equivalent N(2) atoms to form ZrN6 octahedra that share corners with two equivalent Zr(1)N6 octahedra, corners with four equivalent Al(2)N6 octahedra, edges with two equivalent Zr(1)N6 octahedra, edges with two equivalent Al(2)N6 octahedra, and edges with eight equivalent Al(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form AlN6 octahedra that share corners with six equivalent Al(1)N6 octahedra, edges with four equivalent Zr(1)N6 octahedra, edges with four equivalent Al(1)N6 octahedra, and edges with four equivalent Al(2)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Al site, Al(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form AlN6 octahedra that share corners with two equivalent Al(2)N6 octahedra, corners with four equivalent Zr(1)N6 octahedra, edges with two equivalent Zr(1)N6 octahedra, edges with two equivalent Al(2)N6 octahedra, and edges with eight equivalent Al(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Al(2) and four equivalent Al(1) atoms to form NAl6 octahedra that share corners with two equivalent N(1)Al6 octahedra, corners with four equivalent N(3)Zr2Al4 octahedra, edges with two equivalent N(1)Al6 octahedra, edges with two equivalent N(3)Zr2Al4 octahedra, and edges with eight equivalent N(2)Zr2Al4 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second N site, N(2) is bonded to two equivalent Zr(1), two equivalent Al(1), and two equivalent Al(2) atoms to form NZr2Al4 octahedra that share corners with six equivalent N(2)Zr2Al4 octahedra, edges with four equivalent N(1)Al6 octahedra, edges with four equivalent N(2)Zr2Al4 octahedra, and edges with four equivalent N(3)Zr2Al4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third N site, N(3) is bonded to two equivalent Zr(1) and four equivalent Al(1) atoms to form NZr2Al4 octahedra that share corners with two equivalent N(3)Zr2Al4 octahedra, corners with four equivalent N(1)Al6 octahedra, edges with two equivalent N(1)Al6 octahedra, edges with two equivalent N(3)Zr2Al4 octahedra, and edges with eight equivalent N(2)Zr2Al4 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_ZrAl3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.946
_cell_length_b   4.321
_cell_length_c   6.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   77.705
_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  0.265  1.0
  Al  Al2  1  0.000  0.000  0.500  1.0
  Al  Al3  1  0.500  0.500  0.735  1.0
  N  N4  1  0.000  0.500  0.500  1.0
  N  N5  1  0.500  0.000  0.718  1.0
  N  N6  1  0.000  0.500  0.000  1.0
  N  N7  1  0.500  0.000  0.282  1.0
[/CIF]
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