The crystal structure described by Zr4N2O5 crystallizes in the tetragonal I4cm space group. There are seven inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(2), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted ZrN2O5 pentagonal bipyramids that share  a cornercorner with one Zr(3)N4O2 octahedra;  a cornercorner with one Zr(1)N2O5 pentagonal bipyramid;  a cornercorner with one Zr(4)N2O5 pentagonal bipyramid;  an edgeedge with one Zr(3)N4O2 octahedra; edges with three equivalent Zr(1)N2O5 pentagonal bipyramids; and edges with three Zr(4,4)N2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the third Zr site, Zr(3) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 octahedra. In the fourth Zr site, Zr(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the fifth Zr site, Zr(1) is bonded to one N(1), one N(2), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted ZrN2O5 pentagonal bipyramids that share  a cornercorner with one Zr(3)N4O2 octahedra;  a cornercorner with one Zr(1)N2O5 pentagonal bipyramid;  a cornercorner with one Zr(4)N2O5 pentagonal bipyramid;  an edgeedge with one Zr(3)N4O2 octahedra; edges with three equivalent Zr(1)N2O5 pentagonal bipyramids; and edges with three Zr(4,4)N2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. In the sixth Zr site, Zr(4) is bonded to one N(1), one N(2), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted ZrN2O5 pentagonal bipyramids that share  a cornercorner with one Zr(3)N4O2 octahedra; corners with two equivalent Zr(1)N2O5 pentagonal bipyramids;  an edgeedge with one Zr(3)N4O2 octahedra; and edges with six Zr(1,1)N2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the seventh Zr site, Zr(4) is bonded to one N(1), one N(2), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted ZrN2O5 pentagonal bipyramids that share  a cornercorner with one Zr(3)N4O2 octahedra; corners with two equivalent Zr(1)N2O5 pentagonal bipyramids;  an edgeedge with one Zr(3)N4O2 octahedra; and edges with six Zr(1,1)N2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Zr(3), one Zr(4), and two equivalent Zr(1) atoms to form NZr4 tetrahedra that share  a cornercorner with one N(1)Zr4 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with three equivalent N(2)Zr4 tetrahedra, corners with six equivalent O(2)Zr4 tetrahedra,  a cornercorner with one O(3)Zr4 trigonal pyramid,  an edgeedge with one N(2)Zr4 tetrahedra, edges with two equivalent O(1)Zr4 tetrahedra, and edges with two equivalent O(3)Zr4 trigonal pyramids. In the second N site, N(2) is bonded to one Zr(3), one Zr(4), and two equivalent Zr(1) atoms to form NZr4 tetrahedra that share  a cornercorner with one N(2)Zr4 tetrahedra, corners with two equivalent O(2)Zr4 tetrahedra, corners with three equivalent N(1)Zr4 tetrahedra, corners with six equivalent O(1)Zr4 tetrahedra, corners with three equivalent O(3)Zr4 trigonal pyramids,  an edgeedge with one N(1)Zr4 tetrahedra, edges with two equivalent O(2)Zr4 tetrahedra, and  an edgeedge with one O(3)Zr4 trigonal pyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Zr(2), one Zr(4), and two equivalent Zr(1) atoms to form OZr4 tetrahedra that share  a cornercorner with one N(1)Zr4 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with three equivalent N(2)Zr4 tetrahedra, corners with six equivalent O(2)Zr4 tetrahedra,  a cornercorner with one O(3)Zr4 trigonal pyramid,  an edgeedge with one N(1)Zr4 tetrahedra, edges with two equivalent O(1)Zr4 tetrahedra, edges with two equivalent O(2)Zr4 tetrahedra, and  an edgeedge with one O(3)Zr4 trigonal pyramid. In the second O site, O(2) is bonded to one Zr(2), one Zr(4), and two equivalent Zr(1) atoms to form OZr4 tetrahedra that share  a cornercorner with one N(2)Zr4 tetrahedra, corners with two equivalent O(2)Zr4 tetrahedra, corners with three equivalent N(1)Zr4 tetrahedra, corners with six equivalent O(1)Zr4 tetrahedra, corners with three equivalent O(3)Zr4 trigonal pyramids,  an edgeedge with one N(2)Zr4 tetrahedra, edges with two equivalent O(1)Zr4 tetrahedra, and edges with two equivalent O(2)Zr4 tetrahedra. In the third O site, O(3) is bonded to one Zr(3), one Zr(4), and two equivalent Zr(1) atoms to form OZr4 trigonal pyramids that share  a cornercorner with one N(1)Zr4 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with three equivalent N(2)Zr4 tetrahedra, corners with six equivalent O(2)Zr4 tetrahedra,  a cornercorner with one O(3)Zr4 trigonal pyramid,  an edgeedge with one N(2)Zr4 tetrahedra, edges with two equivalent N(1)Zr4 tetrahedra, and edges with two equivalent O(1)Zr4 tetrahedra. is represented by the CIF card [CIF]
data_Zr4N2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.908
_cell_length_b   8.908
_cell_length_c   8.908
_cell_angle_alpha   109.154
_cell_angle_beta   109.154
_cell_angle_gamma   110.107
_symmetry_Int_Tables_number   1
_cell_volume   544.056
_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  0.783  0.997  0.275  1.0
  Zr  Zr1  1  0.001  0.001  0.000  1.0
  Zr  Zr2  1  0.537  0.037  0.500  1.0
  Zr  Zr3  1  0.501  0.501  0.000  1.0
  Zr  Zr4  1  0.222  0.497  0.214  1.0
  Zr  Zr5  1  0.797  0.754  0.500  1.0
  Zr  Zr6  1  0.297  0.797  0.043  1.0
  Zr  Zr7  1  0.509  0.783  0.786  1.0
  Zr  Zr8  1  0.009  0.222  0.725  1.0
  Zr  Zr9  1  0.997  0.722  0.214  1.0
  Zr  Zr10  1  0.497  0.283  0.275  1.0
  Zr  Zr11  1  0.254  0.297  0.500  1.0
  Zr  Zr12  1  0.754  0.254  0.957  1.0
  Zr  Zr13  1  0.283  0.009  0.786  1.0
  Zr  Zr14  1  0.037  0.537  0.500  1.0
  Zr  Zr15  1  0.722  0.509  0.725  1.0
  N  N16  1  0.751  0.978  0.500  1.0
  N  N17  1  0.782  0.503  0.500  1.0
  N  N18  1  0.282  0.782  0.280  1.0
  N  N19  1  0.978  0.478  0.227  1.0
  N  N20  1  0.251  0.751  0.773  1.0
  N  N21  1  0.003  0.282  0.500  1.0
  N  N22  1  0.503  0.003  0.720  1.0
  N  N23  1  0.478  0.251  0.500  1.0
  O  O24  1  0.992  0.233  0.967  1.0
  O  O25  1  0.734  0.767  0.734  1.0
  O  O26  1  0.501  0.533  0.266  1.0
  O  O27  1  0.804  0.304  0.745  1.0
  O  O28  1  0.525  0.765  0.033  1.0
  O  O29  1  0.559  0.059  0.255  1.0
  O  O30  1  0.767  0.033  0.032  1.0
  O  O31  1  0.492  0.525  0.760  1.0
  O  O32  1  0.234  0.501  0.968  1.0
  O  O33  1  0.533  0.267  0.032  1.0
  O  O34  1  0.765  0.733  0.240  1.0
  O  O35  1  0.265  0.025  0.033  1.0
  O  O36  1  0.001  0.734  0.968  1.0
  O  O37  1  0.304  0.559  0.500  1.0
  O  O38  1  0.733  0.492  0.967  1.0
  O  O39  1  0.233  0.265  0.240  1.0
  O  O40  1  0.025  0.992  0.760  1.0
  O  O41  1  0.059  0.804  0.500  1.0
  O  O42  1  0.267  0.234  0.734  1.0
  O  O43  1  0.033  0.001  0.266  1.0
[/CIF]
.
The crystal structure described by Zr4N2O5 crystallizes in the tetragonal I4cm space group. There are seven inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(2), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted ZrN2O5 pentagonal bipyramids that share  a cornercorner with one Zr(3)N4O2 octahedra;  a cornercorner with one Zr(1)N2O5 pentagonal bipyramid;  a cornercorner with one Zr(4)N2O5 pentagonal bipyramid;  an edgeedge with one Zr(3)N4O2 octahedra; edges with three equivalent Zr(1)N2O5 pentagonal bipyramids; and edges with three Zr(4,4)N2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the third Zr site, Zr(3) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 octahedra. In the fourth Zr site, Zr(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the fifth Zr site, Zr(1) is bonded to one N(1), one N(2), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted ZrN2O5 pentagonal bipyramids that share  a cornercorner with one Zr(3)N4O2 octahedra;  a cornercorner with one Zr(1)N2O5 pentagonal bipyramid;  a cornercorner with one Zr(4)N2O5 pentagonal bipyramid;  an edgeedge with one Zr(3)N4O2 octahedra; edges with three equivalent Zr(1)N2O5 pentagonal bipyramids; and edges with three Zr(4,4)N2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. In the sixth Zr site, Zr(4) is bonded to one N(1), one N(2), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted ZrN2O5 pentagonal bipyramids that share  a cornercorner with one Zr(3)N4O2 octahedra; corners with two equivalent Zr(1)N2O5 pentagonal bipyramids;  an edgeedge with one Zr(3)N4O2 octahedra; and edges with six Zr(1,1)N2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the seventh Zr site, Zr(4) is bonded to one N(1), one N(2), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted ZrN2O5 pentagonal bipyramids that share  a cornercorner with one Zr(3)N4O2 octahedra; corners with two equivalent Zr(1)N2O5 pentagonal bipyramids;  an edgeedge with one Zr(3)N4O2 octahedra; and edges with six Zr(1,1)N2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Zr(3), one Zr(4), and two equivalent Zr(1) atoms to form NZr4 tetrahedra that share  a cornercorner with one N(1)Zr4 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with three equivalent N(2)Zr4 tetrahedra, corners with six equivalent O(2)Zr4 tetrahedra,  a cornercorner with one O(3)Zr4 trigonal pyramid,  an edgeedge with one N(2)Zr4 tetrahedra, edges with two equivalent O(1)Zr4 tetrahedra, and edges with two equivalent O(3)Zr4 trigonal pyramids. In the second N site, N(2) is bonded to one Zr(3), one Zr(4), and two equivalent Zr(1) atoms to form NZr4 tetrahedra that share  a cornercorner with one N(2)Zr4 tetrahedra, corners with two equivalent O(2)Zr4 tetrahedra, corners with three equivalent N(1)Zr4 tetrahedra, corners with six equivalent O(1)Zr4 tetrahedra, corners with three equivalent O(3)Zr4 trigonal pyramids,  an edgeedge with one N(1)Zr4 tetrahedra, edges with two equivalent O(2)Zr4 tetrahedra, and  an edgeedge with one O(3)Zr4 trigonal pyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Zr(2), one Zr(4), and two equivalent Zr(1) atoms to form OZr4 tetrahedra that share  a cornercorner with one N(1)Zr4 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with three equivalent N(2)Zr4 tetrahedra, corners with six equivalent O(2)Zr4 tetrahedra,  a cornercorner with one O(3)Zr4 trigonal pyramid,  an edgeedge with one N(1)Zr4 tetrahedra, edges with two equivalent O(1)Zr4 tetrahedra, edges with two equivalent O(2)Zr4 tetrahedra, and  an edgeedge with one O(3)Zr4 trigonal pyramid. In the second O site, O(2) is bonded to one Zr(2), one Zr(4), and two equivalent Zr(1) atoms to form OZr4 tetrahedra that share  a cornercorner with one N(2)Zr4 tetrahedra, corners with two equivalent O(2)Zr4 tetrahedra, corners with three equivalent N(1)Zr4 tetrahedra, corners with six equivalent O(1)Zr4 tetrahedra, corners with three equivalent O(3)Zr4 trigonal pyramids,  an edgeedge with one N(2)Zr4 tetrahedra, edges with two equivalent O(1)Zr4 tetrahedra, and edges with two equivalent O(2)Zr4 tetrahedra. In the third O site, O(3) is bonded to one Zr(3), one Zr(4), and two equivalent Zr(1) atoms to form OZr4 trigonal pyramids that share  a cornercorner with one N(1)Zr4 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with three equivalent N(2)Zr4 tetrahedra, corners with six equivalent O(2)Zr4 tetrahedra,  a cornercorner with one O(3)Zr4 trigonal pyramid,  an edgeedge with one N(2)Zr4 tetrahedra, edges with two equivalent N(1)Zr4 tetrahedra, and edges with two equivalent O(1)Zr4 tetrahedra. is represented by the CIF card [CIF]
data_Zr4N2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.908
_cell_length_b   8.908
_cell_length_c   8.908
_cell_angle_alpha   109.154
_cell_angle_beta   109.154
_cell_angle_gamma   110.107
_symmetry_Int_Tables_number   1
_cell_volume   544.056
_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  0.783  0.997  0.275  1.0
  Zr  Zr1  1  0.001  0.001  0.000  1.0
  Zr  Zr2  1  0.537  0.037  0.500  1.0
  Zr  Zr3  1  0.501  0.501  0.000  1.0
  Zr  Zr4  1  0.222  0.497  0.214  1.0
  Zr  Zr5  1  0.797  0.754  0.500  1.0
  Zr  Zr6  1  0.297  0.797  0.043  1.0
  Zr  Zr7  1  0.509  0.783  0.786  1.0
  Zr  Zr8  1  0.009  0.222  0.725  1.0
  Zr  Zr9  1  0.997  0.722  0.214  1.0
  Zr  Zr10  1  0.497  0.283  0.275  1.0
  Zr  Zr11  1  0.254  0.297  0.500  1.0
  Zr  Zr12  1  0.754  0.254  0.957  1.0
  Zr  Zr13  1  0.283  0.009  0.786  1.0
  Zr  Zr14  1  0.037  0.537  0.500  1.0
  Zr  Zr15  1  0.722  0.509  0.725  1.0
  N  N16  1  0.751  0.978  0.500  1.0
  N  N17  1  0.782  0.503  0.500  1.0
  N  N18  1  0.282  0.782  0.280  1.0
  N  N19  1  0.978  0.478  0.227  1.0
  N  N20  1  0.251  0.751  0.773  1.0
  N  N21  1  0.003  0.282  0.500  1.0
  N  N22  1  0.503  0.003  0.720  1.0
  N  N23  1  0.478  0.251  0.500  1.0
  O  O24  1  0.992  0.233  0.967  1.0
  O  O25  1  0.734  0.767  0.734  1.0
  O  O26  1  0.501  0.533  0.266  1.0
  O  O27  1  0.804  0.304  0.745  1.0
  O  O28  1  0.525  0.765  0.033  1.0
  O  O29  1  0.559  0.059  0.255  1.0
  O  O30  1  0.767  0.033  0.032  1.0
  O  O31  1  0.492  0.525  0.760  1.0
  O  O32  1  0.234  0.501  0.968  1.0
  O  O33  1  0.533  0.267  0.032  1.0
  O  O34  1  0.765  0.733  0.240  1.0
  O  O35  1  0.265  0.025  0.033  1.0
  O  O36  1  0.001  0.734  0.968  1.0
  O  O37  1  0.304  0.559  0.500  1.0
  O  O38  1  0.733  0.492  0.967  1.0
  O  O39  1  0.233  0.265  0.240  1.0
  O  O40  1  0.025  0.992  0.760  1.0
  O  O41  1  0.059  0.804  0.500  1.0
  O  O42  1  0.267  0.234  0.734  1.0
  O  O43  1  0.033  0.001  0.266  1.0
[/CIF]
.