The crystal structure described by Hf3N2O3 crystallizes in the monoclinic Cm space group. There are six inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one N(1), one N(2), one O(1), one O(3), and two equivalent O(4) atoms to form distorted HfN2O4 octahedra that share  a cornercorner with one Hf(6)N2O4 octahedra,  a cornercorner with one Hf(5)N3O3 octahedra, corners with two equivalent Hf(1)N2O4 octahedra,  an edgeedge with one Hf(2)N3O3 octahedra,  an edgeedge with one Hf(3)N3O3 octahedra, edges with two equivalent Hf(6)N2O4 octahedra, and edges with two equivalent Hf(5)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 28-41°. In the second Hf site, Hf(2) is bonded to one N(1), two equivalent N(4), one O(2), one O(3), and one O(5) atom to form distorted HfN3O3 octahedra that share  a cornercorner with one Hf(4)N2O4 octahedra,  a cornercorner with one Hf(3)N3O3 octahedra, corners with two equivalent Hf(2)N3O3 octahedra,  an edgeedge with one Hf(1)N2O4 octahedra, edges with two equivalent Hf(4)N2O4 octahedra, and edges with three equivalent Hf(5)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 26-58°. In the third Hf site, Hf(3) is bonded to one N(2), two equivalent N(3), one O(1), one O(2), and one O(6) atom to form distorted HfN3O3 octahedra that share  a cornercorner with one Hf(4)N2O4 octahedra,  a cornercorner with one Hf(2)N3O3 octahedra, corners with two equivalent Hf(3)N3O3 octahedra,  an edgeedge with one Hf(1)N2O4 octahedra, edges with two equivalent Hf(4)N2O4 octahedra, and edges with three equivalent Hf(6)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 21-58°. In the fourth Hf site, Hf(4) is bonded to one N(3), one N(4), one O(5), one O(6), and two equivalent O(2) atoms to form distorted HfN2O4 octahedra that share  a cornercorner with one Hf(2)N3O3 octahedra,  a cornercorner with one Hf(3)N3O3 octahedra, corners with two equivalent Hf(4)N2O4 octahedra,  an edgeedge with one Hf(6)N2O4 octahedra,  an edgeedge with one Hf(5)N3O3 octahedra, edges with two equivalent Hf(2)N3O3 octahedra, and edges with two equivalent Hf(3)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 21-35°. In the fifth Hf site, Hf(5) is bonded to one N(4), two equivalent N(1), one O(3), one O(4), and one O(5) atom to form distorted HfN3O3 octahedra that share  a cornercorner with one Hf(1)N2O4 octahedra,  a cornercorner with one Hf(6)N2O4 octahedra, corners with two equivalent Hf(5)N3O3 octahedra,  an edgeedge with one Hf(4)N2O4 octahedra, edges with two equivalent Hf(1)N2O4 octahedra, and edges with three equivalent Hf(2)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 28-57°. In the sixth Hf site, Hf(6) is bonded to one N(2), one N(3), one O(4), one O(6), and two equivalent O(1) atoms to form distorted HfN2O4 octahedra that share  a cornercorner with one Hf(1)N2O4 octahedra,  a cornercorner with one Hf(5)N3O3 octahedra, corners with two equivalent Hf(6)N2O4 octahedra,  an edgeedge with one Hf(4)N2O4 octahedra, edges with two equivalent Hf(1)N2O4 octahedra, and edges with three equivalent Hf(3)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 28-57°. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Hf(1), one Hf(2), and two equivalent Hf(5) atoms to form NHf4 trigonal pyramids that share  a cornercorner with one O(1)Hf4 trigonal pyramid, corners with two equivalent N(1)Hf4 trigonal pyramids, edges with two equivalent O(4)Hf4 tetrahedra, and edges with two equivalent N(4)Hf4 trigonal pyramids. In the second N site, N(2) is bonded in a distorted T-shaped geometry to one Hf(1), one Hf(3), and one Hf(6) atom. In the third N site, N(3) is bonded to one Hf(4), one Hf(6), and two equivalent Hf(3) atoms to form NHf4 tetrahedra that share  a cornercorner with one O(4)Hf4 tetrahedra, corners with two equivalent N(3)Hf4 tetrahedra,  a cornercorner with one N(4)Hf4 trigonal pyramid, and edges with two equivalent O(1)Hf4 trigonal pyramids. In the fourth N site, N(4) is bonded to one Hf(4), one Hf(5), and two equivalent Hf(2) atoms to form NHf4 trigonal pyramids that share  a cornercorner with one N(3)Hf4 tetrahedra,  a cornercorner with one O(4)Hf4 tetrahedra, corners with two equivalent N(4)Hf4 trigonal pyramids, and edges with two equivalent N(1)Hf4 trigonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Hf(1), one Hf(3), and two equivalent Hf(6) atoms to form OHf4 trigonal pyramids that share  a cornercorner with one N(1)Hf4 trigonal pyramid, corners with two equivalent O(1)Hf4 trigonal pyramids, edges with two equivalent N(3)Hf4 tetrahedra, and edges with two equivalent O(4)Hf4 tetrahedra. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Hf(2), one Hf(3), and two equivalent Hf(4) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Hf(1), one Hf(2), and one Hf(5) atom. In the fourth O site, O(4) is bonded to one Hf(5), one Hf(6), and two equivalent Hf(1) atoms to form distorted OHf4 tetrahedra that share  a cornercorner with one N(3)Hf4 tetrahedra, corners with two equivalent O(4)Hf4 tetrahedra,  a cornercorner with one N(4)Hf4 trigonal pyramid, edges with two equivalent N(1)Hf4 trigonal pyramids, and edges with two equivalent O(1)Hf4 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Hf(2), one Hf(4), and one Hf(5) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Hf(3), one Hf(4), and one Hf(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3N2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.669
_cell_length_b   5.669
_cell_length_c   10.649
_cell_angle_alpha   89.479
_cell_angle_beta   89.479
_cell_angle_gamma   41.359
_symmetry_Int_Tables_number   1
_cell_volume   226.134
_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
  Hf  Hf0  1  0.816  0.816  0.249  1.0
  Hf  Hf1  1  0.855  0.855  0.942  1.0
  Hf  Hf2  1  0.863  0.863  0.555  1.0
  Hf  Hf3  1  0.192  0.192  0.750  1.0
  Hf  Hf4  1  0.143  0.143  0.055  1.0
  Hf  Hf5  1  0.137  0.137  0.440  1.0
  N  N6  1  0.700  0.700  0.079  1.0
  N  N7  1  0.953  0.953  0.385  1.0
  N  N8  1  0.296  0.296  0.575  1.0
  N  N9  1  0.299  0.299  0.920  1.0
  O  O10  1  0.689  0.689  0.419  1.0
  O  O11  1  0.752  0.752  0.752  1.0
  O  O12  1  0.954  0.954  0.113  1.0
  O  O13  1  0.245  0.245  0.257  1.0
  O  O14  1  0.044  0.044  0.885  1.0
  O  O15  1  0.042  0.042  0.620  1.0
[/CIF]
.
The crystal structure described by Hf3N2O3 crystallizes in the monoclinic Cm space group. There are six inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one N(1), one N(2), one O(1), one O(3), and two equivalent O(4) atoms to form distorted HfN2O4 octahedra that share  a cornercorner with one Hf(6)N2O4 octahedra,  a cornercorner with one Hf(5)N3O3 octahedra, corners with two equivalent Hf(1)N2O4 octahedra,  an edgeedge with one Hf(2)N3O3 octahedra,  an edgeedge with one Hf(3)N3O3 octahedra, edges with two equivalent Hf(6)N2O4 octahedra, and edges with two equivalent Hf(5)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 28-41°. In the second Hf site, Hf(2) is bonded to one N(1), two equivalent N(4), one O(2), one O(3), and one O(5) atom to form distorted HfN3O3 octahedra that share  a cornercorner with one Hf(4)N2O4 octahedra,  a cornercorner with one Hf(3)N3O3 octahedra, corners with two equivalent Hf(2)N3O3 octahedra,  an edgeedge with one Hf(1)N2O4 octahedra, edges with two equivalent Hf(4)N2O4 octahedra, and edges with three equivalent Hf(5)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 26-58°. In the third Hf site, Hf(3) is bonded to one N(2), two equivalent N(3), one O(1), one O(2), and one O(6) atom to form distorted HfN3O3 octahedra that share  a cornercorner with one Hf(4)N2O4 octahedra,  a cornercorner with one Hf(2)N3O3 octahedra, corners with two equivalent Hf(3)N3O3 octahedra,  an edgeedge with one Hf(1)N2O4 octahedra, edges with two equivalent Hf(4)N2O4 octahedra, and edges with three equivalent Hf(6)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 21-58°. In the fourth Hf site, Hf(4) is bonded to one N(3), one N(4), one O(5), one O(6), and two equivalent O(2) atoms to form distorted HfN2O4 octahedra that share  a cornercorner with one Hf(2)N3O3 octahedra,  a cornercorner with one Hf(3)N3O3 octahedra, corners with two equivalent Hf(4)N2O4 octahedra,  an edgeedge with one Hf(6)N2O4 octahedra,  an edgeedge with one Hf(5)N3O3 octahedra, edges with two equivalent Hf(2)N3O3 octahedra, and edges with two equivalent Hf(3)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 21-35°. In the fifth Hf site, Hf(5) is bonded to one N(4), two equivalent N(1), one O(3), one O(4), and one O(5) atom to form distorted HfN3O3 octahedra that share  a cornercorner with one Hf(1)N2O4 octahedra,  a cornercorner with one Hf(6)N2O4 octahedra, corners with two equivalent Hf(5)N3O3 octahedra,  an edgeedge with one Hf(4)N2O4 octahedra, edges with two equivalent Hf(1)N2O4 octahedra, and edges with three equivalent Hf(2)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 28-57°. In the sixth Hf site, Hf(6) is bonded to one N(2), one N(3), one O(4), one O(6), and two equivalent O(1) atoms to form distorted HfN2O4 octahedra that share  a cornercorner with one Hf(1)N2O4 octahedra,  a cornercorner with one Hf(5)N3O3 octahedra, corners with two equivalent Hf(6)N2O4 octahedra,  an edgeedge with one Hf(4)N2O4 octahedra, edges with two equivalent Hf(1)N2O4 octahedra, and edges with three equivalent Hf(3)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 28-57°. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Hf(1), one Hf(2), and two equivalent Hf(5) atoms to form NHf4 trigonal pyramids that share  a cornercorner with one O(1)Hf4 trigonal pyramid, corners with two equivalent N(1)Hf4 trigonal pyramids, edges with two equivalent O(4)Hf4 tetrahedra, and edges with two equivalent N(4)Hf4 trigonal pyramids. In the second N site, N(2) is bonded in a distorted T-shaped geometry to one Hf(1), one Hf(3), and one Hf(6) atom. In the third N site, N(3) is bonded to one Hf(4), one Hf(6), and two equivalent Hf(3) atoms to form NHf4 tetrahedra that share  a cornercorner with one O(4)Hf4 tetrahedra, corners with two equivalent N(3)Hf4 tetrahedra,  a cornercorner with one N(4)Hf4 trigonal pyramid, and edges with two equivalent O(1)Hf4 trigonal pyramids. In the fourth N site, N(4) is bonded to one Hf(4), one Hf(5), and two equivalent Hf(2) atoms to form NHf4 trigonal pyramids that share  a cornercorner with one N(3)Hf4 tetrahedra,  a cornercorner with one O(4)Hf4 tetrahedra, corners with two equivalent N(4)Hf4 trigonal pyramids, and edges with two equivalent N(1)Hf4 trigonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Hf(1), one Hf(3), and two equivalent Hf(6) atoms to form OHf4 trigonal pyramids that share  a cornercorner with one N(1)Hf4 trigonal pyramid, corners with two equivalent O(1)Hf4 trigonal pyramids, edges with two equivalent N(3)Hf4 tetrahedra, and edges with two equivalent O(4)Hf4 tetrahedra. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Hf(2), one Hf(3), and two equivalent Hf(4) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Hf(1), one Hf(2), and one Hf(5) atom. In the fourth O site, O(4) is bonded to one Hf(5), one Hf(6), and two equivalent Hf(1) atoms to form distorted OHf4 tetrahedra that share  a cornercorner with one N(3)Hf4 tetrahedra, corners with two equivalent O(4)Hf4 tetrahedra,  a cornercorner with one N(4)Hf4 trigonal pyramid, edges with two equivalent N(1)Hf4 trigonal pyramids, and edges with two equivalent O(1)Hf4 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Hf(2), one Hf(4), and one Hf(5) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Hf(3), one Hf(4), and one Hf(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf3N2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.669
_cell_length_b   5.669
_cell_length_c   10.649
_cell_angle_alpha   89.479
_cell_angle_beta   89.479
_cell_angle_gamma   41.359
_symmetry_Int_Tables_number   1
_cell_volume   226.134
_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
  Hf  Hf0  1  0.816  0.816  0.249  1.0
  Hf  Hf1  1  0.855  0.855  0.942  1.0
  Hf  Hf2  1  0.863  0.863  0.555  1.0
  Hf  Hf3  1  0.192  0.192  0.750  1.0
  Hf  Hf4  1  0.143  0.143  0.055  1.0
  Hf  Hf5  1  0.137  0.137  0.440  1.0
  N  N6  1  0.700  0.700  0.079  1.0
  N  N7  1  0.953  0.953  0.385  1.0
  N  N8  1  0.296  0.296  0.575  1.0
  N  N9  1  0.299  0.299  0.920  1.0
  O  O10  1  0.689  0.689  0.419  1.0
  O  O11  1  0.752  0.752  0.752  1.0
  O  O12  1  0.954  0.954  0.113  1.0
  O  O13  1  0.245  0.245  0.257  1.0
  O  O14  1  0.044  0.044  0.885  1.0
  O  O15  1  0.042  0.042  0.620  1.0
[/CIF]
.