The material structure described by Zr2ON2 crystallizes in the monoclinic C2/m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(2), one N(3), two equivalent N(1), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra are not tilted. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(3), and three equivalent O(1) atoms. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to two equivalent N(3), three equivalent N(2), one O(1), and one O(2) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form distorted NZr4 tetrahedra that share corners with two equivalent O(2)Zr6 octahedra, corners with two equivalent N(1)Zr4 tetrahedra, corners with two equivalent N(2)Zr4 tetrahedra, corners with two equivalent N(3)Zr5 trigonal bipyramids, corners with six equivalent O(1)Zr4 trigonal pyramids,  an edgeedge with one O(2)Zr6 octahedra,  an edgeedge with one N(1)Zr4 tetrahedra, and edges with two equivalent N(3)Zr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the second N site, N(2) is bonded to one Zr(1) and three equivalent Zr(3) atoms to form NZr4 tetrahedra that share  a cornercorner with one O(2)Zr6 octahedra, corners with two equivalent N(1)Zr4 tetrahedra, corners with two equivalent N(2)Zr4 tetrahedra, corners with five equivalent N(3)Zr5 trigonal bipyramids, corners with three equivalent O(1)Zr4 trigonal pyramids, edges with two equivalent O(2)Zr6 octahedra, edges with two equivalent N(2)Zr4 tetrahedra, and  an edgeedge with one N(3)Zr5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 45°. In the third N site, N(3) is bonded to one Zr(1), two equivalent Zr(2), and two equivalent Zr(3) atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent N(1)Zr4 tetrahedra, corners with five equivalent N(2)Zr4 tetrahedra, corners with two equivalent O(1)Zr4 trigonal pyramids, edges with two equivalent O(2)Zr6 octahedra,  an edgeedge with one N(2)Zr4 tetrahedra, edges with two equivalent N(1)Zr4 tetrahedra, edges with two equivalent N(3)Zr5 trigonal bipyramids, and edges with three equivalent O(1)Zr4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Zr(3) and three equivalent Zr(2) atoms to form distorted OZr4 trigonal pyramids that share  a cornercorner with one O(2)Zr6 octahedra, corners with three equivalent N(2)Zr4 tetrahedra, corners with six equivalent N(1)Zr4 tetrahedra, corners with two equivalent N(3)Zr5 trigonal bipyramids, corners with two equivalent O(1)Zr4 trigonal pyramids, edges with three equivalent N(3)Zr5 trigonal bipyramids, and edges with two equivalent O(1)Zr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 42°. In the second O site, O(2) is bonded to two equivalent Zr(3) and four equivalent Zr(1) atoms to form OZr6 octahedra that share corners with two equivalent N(2)Zr4 tetrahedra, corners with four equivalent N(1)Zr4 tetrahedra, corners with two equivalent O(1)Zr4 trigonal pyramids, edges with two equivalent O(2)Zr6 octahedra, edges with two equivalent N(1)Zr4 tetrahedra, edges with four equivalent N(2)Zr4 tetrahedra, and edges with four equivalent N(3)Zr5 trigonal bipyramids. is represented by the CIF card [CIF]
data_Zr2N2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.114
_cell_length_b   7.114
_cell_length_c   8.299
_cell_angle_alpha   79.807
_cell_angle_beta   79.807
_cell_angle_gamma   26.981
_symmetry_Int_Tables_number   1
_cell_volume   187.369
_cell_formula_units_Z   3
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  0.970  0.970  0.807  1.0
  Zr  Zr1  1  0.371  0.371  0.474  1.0
  Zr  Zr2  1  0.304  0.304  0.132  1.0
  Zr  Zr3  1  0.696  0.696  0.868  1.0
  Zr  Zr4  1  0.629  0.629  0.526  1.0
  Zr  Zr5  1  0.030  0.030  0.193  1.0
  N  N6  1  0.466  0.466  0.657  1.0
  N  N7  1  0.828  0.828  0.966  1.0
  N  N8  1  0.873  0.873  0.287  1.0
  N  N9  1  0.127  0.127  0.713  1.0
  N  N10  1  0.172  0.172  0.034  1.0
  N  N11  1  0.534  0.534  0.343  1.0
  O  O12  1  0.791  0.791  0.619  1.0
  O  O13  1  0.209  0.209  0.381  1.0
  O  O14  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by Zr2ON2 crystallizes in the monoclinic C2/m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(2), one N(3), two equivalent N(1), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra are not tilted. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(3), and three equivalent O(1) atoms. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to two equivalent N(3), three equivalent N(2), one O(1), and one O(2) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form distorted NZr4 tetrahedra that share corners with two equivalent O(2)Zr6 octahedra, corners with two equivalent N(1)Zr4 tetrahedra, corners with two equivalent N(2)Zr4 tetrahedra, corners with two equivalent N(3)Zr5 trigonal bipyramids, corners with six equivalent O(1)Zr4 trigonal pyramids,  an edgeedge with one O(2)Zr6 octahedra,  an edgeedge with one N(1)Zr4 tetrahedra, and edges with two equivalent N(3)Zr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the second N site, N(2) is bonded to one Zr(1) and three equivalent Zr(3) atoms to form NZr4 tetrahedra that share  a cornercorner with one O(2)Zr6 octahedra, corners with two equivalent N(1)Zr4 tetrahedra, corners with two equivalent N(2)Zr4 tetrahedra, corners with five equivalent N(3)Zr5 trigonal bipyramids, corners with three equivalent O(1)Zr4 trigonal pyramids, edges with two equivalent O(2)Zr6 octahedra, edges with two equivalent N(2)Zr4 tetrahedra, and  an edgeedge with one N(3)Zr5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 45°. In the third N site, N(3) is bonded to one Zr(1), two equivalent Zr(2), and two equivalent Zr(3) atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent N(1)Zr4 tetrahedra, corners with five equivalent N(2)Zr4 tetrahedra, corners with two equivalent O(1)Zr4 trigonal pyramids, edges with two equivalent O(2)Zr6 octahedra,  an edgeedge with one N(2)Zr4 tetrahedra, edges with two equivalent N(1)Zr4 tetrahedra, edges with two equivalent N(3)Zr5 trigonal bipyramids, and edges with three equivalent O(1)Zr4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Zr(3) and three equivalent Zr(2) atoms to form distorted OZr4 trigonal pyramids that share  a cornercorner with one O(2)Zr6 octahedra, corners with three equivalent N(2)Zr4 tetrahedra, corners with six equivalent N(1)Zr4 tetrahedra, corners with two equivalent N(3)Zr5 trigonal bipyramids, corners with two equivalent O(1)Zr4 trigonal pyramids, edges with three equivalent N(3)Zr5 trigonal bipyramids, and edges with two equivalent O(1)Zr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 42°. In the second O site, O(2) is bonded to two equivalent Zr(3) and four equivalent Zr(1) atoms to form OZr6 octahedra that share corners with two equivalent N(2)Zr4 tetrahedra, corners with four equivalent N(1)Zr4 tetrahedra, corners with two equivalent O(1)Zr4 trigonal pyramids, edges with two equivalent O(2)Zr6 octahedra, edges with two equivalent N(1)Zr4 tetrahedra, edges with four equivalent N(2)Zr4 tetrahedra, and edges with four equivalent N(3)Zr5 trigonal bipyramids. is represented by the CIF card [CIF]
data_Zr2N2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.114
_cell_length_b   7.114
_cell_length_c   8.299
_cell_angle_alpha   79.807
_cell_angle_beta   79.807
_cell_angle_gamma   26.981
_symmetry_Int_Tables_number   1
_cell_volume   187.369
_cell_formula_units_Z   3
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  0.970  0.970  0.807  1.0
  Zr  Zr1  1  0.371  0.371  0.474  1.0
  Zr  Zr2  1  0.304  0.304  0.132  1.0
  Zr  Zr3  1  0.696  0.696  0.868  1.0
  Zr  Zr4  1  0.629  0.629  0.526  1.0
  Zr  Zr5  1  0.030  0.030  0.193  1.0
  N  N6  1  0.466  0.466  0.657  1.0
  N  N7  1  0.828  0.828  0.966  1.0
  N  N8  1  0.873  0.873  0.287  1.0
  N  N9  1  0.127  0.127  0.713  1.0
  N  N10  1  0.172  0.172  0.034  1.0
  N  N11  1  0.534  0.534  0.343  1.0
  O  O12  1  0.791  0.791  0.619  1.0
  O  O13  1  0.209  0.209  0.381  1.0
  O  O14  1  0.500  0.500  0.000  1.0
[/CIF]
.