The crystal structure described by Zr3N4 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one N(1), one N(2), two equivalent N(3), and two equivalent N(4) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one N(2), one N(3), two equivalent N(4), and three equivalent N(1) atoms. In the third Zr site, Zr(3) is bonded to one N(4), two equivalent N(2), and three equivalent N(3) atoms to form edge-sharing ZrN6 octahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Zr(1) and three equivalent Zr(2) atoms to form NZr4 tetrahedra that share  a cornercorner with one N(3)Zr6 octahedra, corners with two equivalent N(1)Zr4 tetrahedra, corners with four equivalent N(2)Zr4 trigonal pyramids, edges with two equivalent N(3)Zr6 octahedra, and edges with two equivalent N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the second N site, N(2) is bonded to one Zr(1), one Zr(2), and two equivalent Zr(3) atoms to form distorted NZr4 trigonal pyramids that share corners with three equivalent N(3)Zr6 octahedra, corners with four equivalent N(1)Zr4 tetrahedra, corners with two equivalent N(2)Zr4 trigonal pyramids, and edges with three equivalent N(3)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 10-37°. In the third N site, N(3) is bonded to one Zr(2), two equivalent Zr(1), and three equivalent Zr(3) atoms to form NZr6 octahedra that share  a cornercorner with one N(1)Zr4 tetrahedra, corners with three equivalent N(2)Zr4 trigonal pyramids, edges with four equivalent N(3)Zr6 octahedra, edges with two equivalent N(1)Zr4 tetrahedra, and edges with three equivalent N(2)Zr4 trigonal pyramids. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Zr(3), two equivalent Zr(1), and two equivalent Zr(2) atoms. is represented by the CIF file [CIF]
data_Zr3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.284
_cell_length_b   9.802
_cell_length_c   10.824
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   348.380
_cell_formula_units_Z   4
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  0.250  0.231  0.147  1.0
  Zr  Zr1  1  0.750  0.769  0.853  1.0
  Zr  Zr2  1  0.250  0.731  0.353  1.0
  Zr  Zr3  1  0.750  0.269  0.647  1.0
  Zr  Zr4  1  0.250  0.107  0.406  1.0
  Zr  Zr5  1  0.750  0.893  0.594  1.0
  Zr  Zr6  1  0.250  0.607  0.094  1.0
  Zr  Zr7  1  0.750  0.393  0.906  1.0
  Zr  Zr8  1  0.250  0.069  0.875  1.0
  Zr  Zr9  1  0.750  0.931  0.125  1.0
  Zr  Zr10  1  0.250  0.569  0.625  1.0
  Zr  Zr11  1  0.750  0.431  0.375  1.0
  N  N12  1  0.250  0.897  0.472  1.0
  N  N13  1  0.750  0.103  0.528  1.0
  N  N14  1  0.250  0.397  0.028  1.0
  N  N15  1  0.750  0.603  0.972  1.0
  N  N16  1  0.250  0.505  0.274  1.0
  N  N17  1  0.750  0.495  0.726  1.0
  N  N18  1  0.250  0.005  0.226  1.0
  N  N19  1  0.750  0.995  0.774  1.0
  N  N20  1  0.250  0.357  0.519  1.0
  N  N21  1  0.750  0.643  0.481  1.0
  N  N22  1  0.250  0.857  0.981  1.0
  N  N23  1  0.750  0.143  0.019  1.0
  N  N24  1  0.750  0.237  0.285  1.0
  N  N25  1  0.250  0.763  0.715  1.0
  N  N26  1  0.750  0.737  0.215  1.0
  N  N27  1  0.250  0.263  0.785  1.0
[/CIF]
.
The crystal structure described by Zr3N4 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one N(1), one N(2), two equivalent N(3), and two equivalent N(4) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one N(2), one N(3), two equivalent N(4), and three equivalent N(1) atoms. In the third Zr site, Zr(3) is bonded to one N(4), two equivalent N(2), and three equivalent N(3) atoms to form edge-sharing ZrN6 octahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Zr(1) and three equivalent Zr(2) atoms to form NZr4 tetrahedra that share  a cornercorner with one N(3)Zr6 octahedra, corners with two equivalent N(1)Zr4 tetrahedra, corners with four equivalent N(2)Zr4 trigonal pyramids, edges with two equivalent N(3)Zr6 octahedra, and edges with two equivalent N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the second N site, N(2) is bonded to one Zr(1), one Zr(2), and two equivalent Zr(3) atoms to form distorted NZr4 trigonal pyramids that share corners with three equivalent N(3)Zr6 octahedra, corners with four equivalent N(1)Zr4 tetrahedra, corners with two equivalent N(2)Zr4 trigonal pyramids, and edges with three equivalent N(3)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 10-37°. In the third N site, N(3) is bonded to one Zr(2), two equivalent Zr(1), and three equivalent Zr(3) atoms to form NZr6 octahedra that share  a cornercorner with one N(1)Zr4 tetrahedra, corners with three equivalent N(2)Zr4 trigonal pyramids, edges with four equivalent N(3)Zr6 octahedra, edges with two equivalent N(1)Zr4 tetrahedra, and edges with three equivalent N(2)Zr4 trigonal pyramids. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Zr(3), two equivalent Zr(1), and two equivalent Zr(2) atoms. is represented by the CIF file [CIF]
data_Zr3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.284
_cell_length_b   9.802
_cell_length_c   10.824
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   348.380
_cell_formula_units_Z   4
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  0.250  0.231  0.147  1.0
  Zr  Zr1  1  0.750  0.769  0.853  1.0
  Zr  Zr2  1  0.250  0.731  0.353  1.0
  Zr  Zr3  1  0.750  0.269  0.647  1.0
  Zr  Zr4  1  0.250  0.107  0.406  1.0
  Zr  Zr5  1  0.750  0.893  0.594  1.0
  Zr  Zr6  1  0.250  0.607  0.094  1.0
  Zr  Zr7  1  0.750  0.393  0.906  1.0
  Zr  Zr8  1  0.250  0.069  0.875  1.0
  Zr  Zr9  1  0.750  0.931  0.125  1.0
  Zr  Zr10  1  0.250  0.569  0.625  1.0
  Zr  Zr11  1  0.750  0.431  0.375  1.0
  N  N12  1  0.250  0.897  0.472  1.0
  N  N13  1  0.750  0.103  0.528  1.0
  N  N14  1  0.250  0.397  0.028  1.0
  N  N15  1  0.750  0.603  0.972  1.0
  N  N16  1  0.250  0.505  0.274  1.0
  N  N17  1  0.750  0.495  0.726  1.0
  N  N18  1  0.250  0.005  0.226  1.0
  N  N19  1  0.750  0.995  0.774  1.0
  N  N20  1  0.250  0.357  0.519  1.0
  N  N21  1  0.750  0.643  0.481  1.0
  N  N22  1  0.250  0.857  0.981  1.0
  N  N23  1  0.750  0.143  0.019  1.0
  N  N24  1  0.750  0.237  0.285  1.0
  N  N25  1  0.250  0.763  0.715  1.0
  N  N26  1  0.750  0.737  0.215  1.0
  N  N27  1  0.250  0.263  0.785  1.0
[/CIF]
.