The crystal structure described by Zr3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(2), one O(1), one O(3), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 28-36°. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(2), one O(1), one O(2), and one O(3) atom. In the third Zr site, Zr(3) is bonded to one N(1), one N(2), one O(1), one O(2), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 28-42°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the second N site, N(2) is bonded to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms to form NZr4 tetrahedra that share  a cornercorner with one O(3)Zr4 tetrahedra, corners with two equivalent N(2)Zr4 tetrahedra,  a cornercorner with one O(2)Zr4 trigonal pyramid, edges with two equivalent O(3)Zr4 tetrahedra, and edges with two equivalent O(2)Zr4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the second O site, O(2) is bonded to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms to form OZr4 trigonal pyramids that share  a cornercorner with one N(2)Zr4 tetrahedra,  a cornercorner with one O(3)Zr4 tetrahedra, corners with two equivalent O(2)Zr4 trigonal pyramids, edges with two equivalent N(2)Zr4 tetrahedra, and edges with two equivalent O(3)Zr4 tetrahedra. In the third O site, O(3) is bonded to one Zr(1), one Zr(2), and two equivalent Zr(3) atoms to form distorted OZr4 tetrahedra that share  a cornercorner with one N(2)Zr4 tetrahedra, corners with two equivalent O(3)Zr4 tetrahedra,  a cornercorner with one O(2)Zr4 trigonal pyramid, edges with two equivalent N(2)Zr4 tetrahedra, and edges with two equivalent O(2)Zr4 trigonal pyramids. is represented by the CIF file [CIF]
data_Zr3N2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.777
_cell_length_b   5.777
_cell_length_c   10.892
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   139.385
_symmetry_Int_Tables_number   1
_cell_volume   236.665
_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  0.136  0.864  0.940  1.0
  Zr  Zr1  1  0.136  0.864  0.554  1.0
  Zr  Zr2  1  0.186  0.814  0.249  1.0
  Zr  Zr3  1  0.814  0.186  0.749  1.0
  Zr  Zr4  1  0.864  0.136  0.054  1.0
  Zr  Zr5  1  0.864  0.136  0.440  1.0
  N  N6  1  0.047  0.953  0.385  1.0
  N  N7  1  0.705  0.295  0.576  1.0
  N  N8  1  0.295  0.705  0.076  1.0
  N  N9  1  0.953  0.047  0.885  1.0
  O  O10  1  0.045  0.955  0.117  1.0
  O  O11  1  0.693  0.307  0.920  1.0
  O  O12  1  0.756  0.244  0.260  1.0
  O  O13  1  0.244  0.756  0.760  1.0
  O  O14  1  0.307  0.693  0.420  1.0
  O  O15  1  0.955  0.045  0.617  1.0
[/CIF]
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The crystal structure described by Zr3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(2), one O(1), one O(3), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 28-36°. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(2), one O(1), one O(2), and one O(3) atom. In the third Zr site, Zr(3) is bonded to one N(1), one N(2), one O(1), one O(2), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 28-42°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the second N site, N(2) is bonded to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms to form NZr4 tetrahedra that share  a cornercorner with one O(3)Zr4 tetrahedra, corners with two equivalent N(2)Zr4 tetrahedra,  a cornercorner with one O(2)Zr4 trigonal pyramid, edges with two equivalent O(3)Zr4 tetrahedra, and edges with two equivalent O(2)Zr4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the second O site, O(2) is bonded to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms to form OZr4 trigonal pyramids that share  a cornercorner with one N(2)Zr4 tetrahedra,  a cornercorner with one O(3)Zr4 tetrahedra, corners with two equivalent O(2)Zr4 trigonal pyramids, edges with two equivalent N(2)Zr4 tetrahedra, and edges with two equivalent O(3)Zr4 tetrahedra. In the third O site, O(3) is bonded to one Zr(1), one Zr(2), and two equivalent Zr(3) atoms to form distorted OZr4 tetrahedra that share  a cornercorner with one N(2)Zr4 tetrahedra, corners with two equivalent O(3)Zr4 tetrahedra,  a cornercorner with one O(2)Zr4 trigonal pyramid, edges with two equivalent N(2)Zr4 tetrahedra, and edges with two equivalent O(2)Zr4 trigonal pyramids. is represented by the CIF file [CIF]
data_Zr3N2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.777
_cell_length_b   5.777
_cell_length_c   10.892
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   139.385
_symmetry_Int_Tables_number   1
_cell_volume   236.665
_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  0.136  0.864  0.940  1.0
  Zr  Zr1  1  0.136  0.864  0.554  1.0
  Zr  Zr2  1  0.186  0.814  0.249  1.0
  Zr  Zr3  1  0.814  0.186  0.749  1.0
  Zr  Zr4  1  0.864  0.136  0.054  1.0
  Zr  Zr5  1  0.864  0.136  0.440  1.0
  N  N6  1  0.047  0.953  0.385  1.0
  N  N7  1  0.705  0.295  0.576  1.0
  N  N8  1  0.295  0.705  0.076  1.0
  N  N9  1  0.953  0.047  0.885  1.0
  O  O10  1  0.045  0.955  0.117  1.0
  O  O11  1  0.693  0.307  0.920  1.0
  O  O12  1  0.756  0.244  0.260  1.0
  O  O13  1  0.244  0.756  0.760  1.0
  O  O14  1  0.307  0.693  0.420  1.0
  O  O15  1  0.955  0.045  0.617  1.0
[/CIF]
.