The material described by Zr2ON2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), three equivalent N(3), one O(1), and one O(2) atom to form a mixture of distorted face, corner, and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. In the second Zr site, Zr(2) is bonded to one N(2), one N(3), two equivalent N(4), and two equivalent O(1) atoms to form a mixture of distorted face, corner, and edge-sharing ZrN4O2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 47-64°. In the third Zr site, Zr(3) is bonded to one N(1), three equivalent N(2), one O(1), and one O(2) atom to form a mixture of distorted face, corner, and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedral tilt angles range from 48-63°. There are four inequivalent N sites. In the first N site, N(4) is bonded to four equivalent Zr(2) atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent N(2)Zr4 trigonal pyramids, corners with four equivalent N(3)Zr4 trigonal pyramids, corners with four equivalent O(1)Zr4 trigonal pyramids, edges with two equivalent N(4)Zr4 trigonal pyramids, and edges with two equivalent O(1)Zr4 trigonal pyramids. In the second N site, N(1) is bonded to two equivalent Zr(1) and two equivalent Zr(3) atoms to form distorted NZr4 trigonal pyramids that share corners with two equivalent N(3)Zr4 trigonal pyramids, corners with four equivalent O(1)Zr4 trigonal pyramids, corners with six equivalent N(2)Zr4 trigonal pyramids, edges with two equivalent N(3)Zr4 trigonal pyramids, and edges with two equivalent O(2)Zr4 trigonal pyramids. In the third N site, N(2) is bonded to one Zr(2) and three equivalent Zr(3) atoms to form distorted NZr4 trigonal pyramids that share  a cornercorner with one N(3)Zr4 trigonal pyramid,  a cornercorner with one O(2)Zr4 trigonal pyramid, corners with two equivalent N(2)Zr4 trigonal pyramids, corners with two equivalent N(4)Zr4 trigonal pyramids, corners with three equivalent N(1)Zr4 trigonal pyramids, corners with three equivalent O(1)Zr4 trigonal pyramids,  an edgeedge with one O(1)Zr4 trigonal pyramid,  an edgeedge with one O(2)Zr4 trigonal pyramid, and edges with two equivalent N(2)Zr4 trigonal pyramids. In the fourth N site, N(3) is bonded to one Zr(2) and three equivalent Zr(1) atoms to form distorted NZr4 trigonal pyramids that share  a cornercorner with one N(1)Zr4 trigonal pyramid,  a cornercorner with one N(2)Zr4 trigonal pyramid, corners with two equivalent N(3)Zr4 trigonal pyramids, corners with two equivalent N(4)Zr4 trigonal pyramids, corners with three equivalent O(1)Zr4 trigonal pyramids, corners with three equivalent O(2)Zr4 trigonal pyramids,  an edgeedge with one N(1)Zr4 trigonal pyramid,  an edgeedge with one O(1)Zr4 trigonal pyramid, and edges with two equivalent N(3)Zr4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms to form distorted OZr4 trigonal pyramids that share corners with two equivalent N(1)Zr4 trigonal pyramids, corners with two equivalent N(4)Zr4 trigonal pyramids, corners with two equivalent O(2)Zr4 trigonal pyramids, corners with three equivalent N(2)Zr4 trigonal pyramids, corners with three equivalent N(3)Zr4 trigonal pyramids,  an edgeedge with one N(2)Zr4 trigonal pyramid,  an edgeedge with one N(3)Zr4 trigonal pyramid,  an edgeedge with one N(4)Zr4 trigonal pyramid, and  an edgeedge with one O(1)Zr4 trigonal pyramid. In the second O site, O(2) is bonded to two equivalent Zr(1) and two equivalent Zr(3) atoms to form distorted OZr4 trigonal pyramids that share corners with two equivalent N(2)Zr4 trigonal pyramids, corners with four equivalent O(1)Zr4 trigonal pyramids, corners with six equivalent N(3)Zr4 trigonal pyramids, edges with two equivalent N(1)Zr4 trigonal pyramids, and edges with two equivalent N(2)Zr4 trigonal pyramids. is represented by the CIF file [CIF]
data_Zr2N2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.618
_cell_length_b   9.618
_cell_length_c   5.885
_cell_angle_alpha   74.177
_cell_angle_beta   74.177
_cell_angle_gamma   119.902
_symmetry_Int_Tables_number   1
_cell_volume   395.810
_cell_formula_units_Z   6
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  0.523  0.686  0.939  1.0
  Zr  Zr1  1  0.314  0.477  0.561  1.0
  Zr  Zr2  1  0.029  0.192  0.413  1.0
  Zr  Zr3  1  0.808  0.971  0.087  1.0
  Zr  Zr4  1  0.359  0.859  0.426  1.0
  Zr  Zr5  1  0.641  0.141  0.574  1.0
  Zr  Zr6  1  0.192  0.029  0.913  1.0
  Zr  Zr7  1  0.477  0.314  0.061  1.0
  Zr  Zr8  1  0.141  0.641  0.074  1.0
  Zr  Zr9  1  0.859  0.359  0.926  1.0
  Zr  Zr10  1  0.971  0.808  0.587  1.0
  Zr  Zr11  1  0.686  0.523  0.439  1.0
  N  N12  1  0.317  0.683  0.250  1.0
  N  N13  1  0.951  0.351  0.248  1.0
  N  N14  1  0.649  0.049  0.252  1.0
  N  N15  1  0.351  0.951  0.748  1.0
  N  N16  1  0.683  0.317  0.750  1.0
  N  N17  1  0.319  0.386  0.245  1.0
  N  N18  1  0.681  0.614  0.755  1.0
  N  N19  1  0.386  0.319  0.745  1.0
  N  N20  1  0.049  0.649  0.752  1.0
  N  N21  1  0.986  0.014  0.250  1.0
  N  N22  1  0.614  0.681  0.255  1.0
  N  N23  1  0.014  0.986  0.750  1.0
  O  O24  1  0.716  0.984  0.753  1.0
  O  O25  1  0.352  0.648  0.750  1.0
  O  O26  1  0.284  0.016  0.247  1.0
  O  O27  1  0.016  0.284  0.747  1.0
  O  O28  1  0.648  0.352  0.250  1.0
  O  O29  1  0.984  0.716  0.253  1.0
[/CIF]
.
The material described by Zr2ON2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), three equivalent N(3), one O(1), and one O(2) atom to form a mixture of distorted face, corner, and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. In the second Zr site, Zr(2) is bonded to one N(2), one N(3), two equivalent N(4), and two equivalent O(1) atoms to form a mixture of distorted face, corner, and edge-sharing ZrN4O2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 47-64°. In the third Zr site, Zr(3) is bonded to one N(1), three equivalent N(2), one O(1), and one O(2) atom to form a mixture of distorted face, corner, and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedral tilt angles range from 48-63°. There are four inequivalent N sites. In the first N site, N(4) is bonded to four equivalent Zr(2) atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent N(2)Zr4 trigonal pyramids, corners with four equivalent N(3)Zr4 trigonal pyramids, corners with four equivalent O(1)Zr4 trigonal pyramids, edges with two equivalent N(4)Zr4 trigonal pyramids, and edges with two equivalent O(1)Zr4 trigonal pyramids. In the second N site, N(1) is bonded to two equivalent Zr(1) and two equivalent Zr(3) atoms to form distorted NZr4 trigonal pyramids that share corners with two equivalent N(3)Zr4 trigonal pyramids, corners with four equivalent O(1)Zr4 trigonal pyramids, corners with six equivalent N(2)Zr4 trigonal pyramids, edges with two equivalent N(3)Zr4 trigonal pyramids, and edges with two equivalent O(2)Zr4 trigonal pyramids. In the third N site, N(2) is bonded to one Zr(2) and three equivalent Zr(3) atoms to form distorted NZr4 trigonal pyramids that share  a cornercorner with one N(3)Zr4 trigonal pyramid,  a cornercorner with one O(2)Zr4 trigonal pyramid, corners with two equivalent N(2)Zr4 trigonal pyramids, corners with two equivalent N(4)Zr4 trigonal pyramids, corners with three equivalent N(1)Zr4 trigonal pyramids, corners with three equivalent O(1)Zr4 trigonal pyramids,  an edgeedge with one O(1)Zr4 trigonal pyramid,  an edgeedge with one O(2)Zr4 trigonal pyramid, and edges with two equivalent N(2)Zr4 trigonal pyramids. In the fourth N site, N(3) is bonded to one Zr(2) and three equivalent Zr(1) atoms to form distorted NZr4 trigonal pyramids that share  a cornercorner with one N(1)Zr4 trigonal pyramid,  a cornercorner with one N(2)Zr4 trigonal pyramid, corners with two equivalent N(3)Zr4 trigonal pyramids, corners with two equivalent N(4)Zr4 trigonal pyramids, corners with three equivalent O(1)Zr4 trigonal pyramids, corners with three equivalent O(2)Zr4 trigonal pyramids,  an edgeedge with one N(1)Zr4 trigonal pyramid,  an edgeedge with one O(1)Zr4 trigonal pyramid, and edges with two equivalent N(3)Zr4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms to form distorted OZr4 trigonal pyramids that share corners with two equivalent N(1)Zr4 trigonal pyramids, corners with two equivalent N(4)Zr4 trigonal pyramids, corners with two equivalent O(2)Zr4 trigonal pyramids, corners with three equivalent N(2)Zr4 trigonal pyramids, corners with three equivalent N(3)Zr4 trigonal pyramids,  an edgeedge with one N(2)Zr4 trigonal pyramid,  an edgeedge with one N(3)Zr4 trigonal pyramid,  an edgeedge with one N(4)Zr4 trigonal pyramid, and  an edgeedge with one O(1)Zr4 trigonal pyramid. In the second O site, O(2) is bonded to two equivalent Zr(1) and two equivalent Zr(3) atoms to form distorted OZr4 trigonal pyramids that share corners with two equivalent N(2)Zr4 trigonal pyramids, corners with four equivalent O(1)Zr4 trigonal pyramids, corners with six equivalent N(3)Zr4 trigonal pyramids, edges with two equivalent N(1)Zr4 trigonal pyramids, and edges with two equivalent N(2)Zr4 trigonal pyramids. is represented by the CIF file [CIF]
data_Zr2N2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.618
_cell_length_b   9.618
_cell_length_c   5.885
_cell_angle_alpha   74.177
_cell_angle_beta   74.177
_cell_angle_gamma   119.902
_symmetry_Int_Tables_number   1
_cell_volume   395.810
_cell_formula_units_Z   6
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  0.523  0.686  0.939  1.0
  Zr  Zr1  1  0.314  0.477  0.561  1.0
  Zr  Zr2  1  0.029  0.192  0.413  1.0
  Zr  Zr3  1  0.808  0.971  0.087  1.0
  Zr  Zr4  1  0.359  0.859  0.426  1.0
  Zr  Zr5  1  0.641  0.141  0.574  1.0
  Zr  Zr6  1  0.192  0.029  0.913  1.0
  Zr  Zr7  1  0.477  0.314  0.061  1.0
  Zr  Zr8  1  0.141  0.641  0.074  1.0
  Zr  Zr9  1  0.859  0.359  0.926  1.0
  Zr  Zr10  1  0.971  0.808  0.587  1.0
  Zr  Zr11  1  0.686  0.523  0.439  1.0
  N  N12  1  0.317  0.683  0.250  1.0
  N  N13  1  0.951  0.351  0.248  1.0
  N  N14  1  0.649  0.049  0.252  1.0
  N  N15  1  0.351  0.951  0.748  1.0
  N  N16  1  0.683  0.317  0.750  1.0
  N  N17  1  0.319  0.386  0.245  1.0
  N  N18  1  0.681  0.614  0.755  1.0
  N  N19  1  0.386  0.319  0.745  1.0
  N  N20  1  0.049  0.649  0.752  1.0
  N  N21  1  0.986  0.014  0.250  1.0
  N  N22  1  0.614  0.681  0.255  1.0
  N  N23  1  0.014  0.986  0.750  1.0
  O  O24  1  0.716  0.984  0.753  1.0
  O  O25  1  0.352  0.648  0.750  1.0
  O  O26  1  0.284  0.016  0.247  1.0
  O  O27  1  0.016  0.284  0.747  1.0
  O  O28  1  0.648  0.352  0.250  1.0
  O  O29  1  0.984  0.716  0.253  1.0
[/CIF]
.