The material described by Zr2ON2 crystallizes in the triclinic P-1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form a mixture of corner and edge-sharing ZrN6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(2), and three equivalent O(1) atoms. There are two 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 N(2)Zr6 octahedra, corners with four equivalent N(1)Zr4 tetrahedra, and edges with five equivalent N(2)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. In the second N site, N(2) is bonded to two equivalent Zr(2) and four equivalent Zr(1) atoms to form NZr6 octahedra that share corners with two equivalent N(2)Zr6 octahedra, corners with two equivalent N(1)Zr4 tetrahedra, edges with six equivalent N(2)Zr6 octahedra, and edges with five equivalent N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. O(1) is bonded in a trigonal non-coplanar geometry to three equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_Zr2N2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.489
_cell_length_b   4.351
_cell_length_c   8.782
_cell_angle_alpha   100.696
_cell_angle_beta   90.279
_cell_angle_gamma   90.045
_symmetry_Int_Tables_number   1
_cell_volume   131.012
_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  0.738  0.292  0.107  1.0
  Zr  Zr1  1  0.754  0.120  0.671  1.0
  Zr  Zr2  1  0.246  0.880  0.329  1.0
  Zr  Zr3  1  0.262  0.708  0.893  1.0
  N  N4  1  0.244  0.332  0.248  1.0
  N  N5  1  0.264  0.214  0.900  1.0
  N  N6  1  0.736  0.786  0.100  1.0
  N  N7  1  0.756  0.668  0.752  1.0
  O  O8  1  0.748  0.812  0.438  1.0
  O  O9  1  0.252  0.188  0.562  1.0
[/CIF]
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The material described by Zr2ON2 crystallizes in the triclinic P-1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form a mixture of corner and edge-sharing ZrN6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(2), and three equivalent O(1) atoms. There are two 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 N(2)Zr6 octahedra, corners with four equivalent N(1)Zr4 tetrahedra, and edges with five equivalent N(2)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. In the second N site, N(2) is bonded to two equivalent Zr(2) and four equivalent Zr(1) atoms to form NZr6 octahedra that share corners with two equivalent N(2)Zr6 octahedra, corners with two equivalent N(1)Zr4 tetrahedra, edges with six equivalent N(2)Zr6 octahedra, and edges with five equivalent N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. O(1) is bonded in a trigonal non-coplanar geometry to three equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_Zr2N2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.489
_cell_length_b   4.351
_cell_length_c   8.782
_cell_angle_alpha   100.696
_cell_angle_beta   90.279
_cell_angle_gamma   90.045
_symmetry_Int_Tables_number   1
_cell_volume   131.012
_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  0.738  0.292  0.107  1.0
  Zr  Zr1  1  0.754  0.120  0.671  1.0
  Zr  Zr2  1  0.246  0.880  0.329  1.0
  Zr  Zr3  1  0.262  0.708  0.893  1.0
  N  N4  1  0.244  0.332  0.248  1.0
  N  N5  1  0.264  0.214  0.900  1.0
  N  N6  1  0.736  0.786  0.100  1.0
  N  N7  1  0.756  0.668  0.752  1.0
  O  O8  1  0.748  0.812  0.438  1.0
  O  O9  1  0.252  0.188  0.562  1.0
[/CIF]
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