The material structure described by Zr3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent N(1) atoms to form ZrN6 octahedra that share corners with six equivalent Zr(2)N4 tetrahedra and edges with six equivalent Zr(1)N6 octahedra. In the second Zr site, Zr(2) is bonded to four equivalent N(1) atoms to form corner-sharing ZrN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. N(1) is bonded to one Zr(2) and three equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing NZr4 trigonal pyramids. is represented by the CIF file [CIF]
data_Zr3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.465
_cell_length_b   6.465
_cell_length_c   6.465
_cell_angle_alpha   60.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   191.066
_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  0.500  0.000  0.000  1.0
  Zr  Zr1  1  0.500  0.000  0.500  1.0
  Zr  Zr2  1  0.125  0.250  0.125  1.0
  Zr  Zr3  1  0.500  0.500  0.500  1.0
  Zr  Zr4  1  0.875  0.750  0.875  1.0
  Zr  Zr5  1  0.000  0.500  0.500  1.0
  N  N6  1  0.742  0.484  0.274  1.0
  N  N7  1  0.742  0.016  0.742  1.0
  N  N8  1  0.742  0.484  0.742  1.0
  N  N9  1  0.274  0.016  0.742  1.0
  N  N10  1  0.258  0.516  0.258  1.0
  N  N11  1  0.726  0.984  0.258  1.0
  N  N12  1  0.258  0.516  0.726  1.0
  N  N13  1  0.258  0.984  0.258  1.0
[/CIF]
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The material structure described by Zr3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent N(1) atoms to form ZrN6 octahedra that share corners with six equivalent Zr(2)N4 tetrahedra and edges with six equivalent Zr(1)N6 octahedra. In the second Zr site, Zr(2) is bonded to four equivalent N(1) atoms to form corner-sharing ZrN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. N(1) is bonded to one Zr(2) and three equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing NZr4 trigonal pyramids. is represented by the CIF file [CIF]
data_Zr3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.465
_cell_length_b   6.465
_cell_length_c   6.465
_cell_angle_alpha   60.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   191.066
_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  0.500  0.000  0.000  1.0
  Zr  Zr1  1  0.500  0.000  0.500  1.0
  Zr  Zr2  1  0.125  0.250  0.125  1.0
  Zr  Zr3  1  0.500  0.500  0.500  1.0
  Zr  Zr4  1  0.875  0.750  0.875  1.0
  Zr  Zr5  1  0.000  0.500  0.500  1.0
  N  N6  1  0.742  0.484  0.274  1.0
  N  N7  1  0.742  0.016  0.742  1.0
  N  N8  1  0.742  0.484  0.742  1.0
  N  N9  1  0.274  0.016  0.742  1.0
  N  N10  1  0.258  0.516  0.258  1.0
  N  N11  1  0.726  0.984  0.258  1.0
  N  N12  1  0.258  0.516  0.726  1.0
  N  N13  1  0.258  0.984  0.258  1.0
[/CIF]
.