The crystal structure described by Hf2ON2 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form a mixture of corner and edge-sharing HfN6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Hf site, Hf(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 Hf(1) and two equivalent Hf(2) atoms to form NHf4 tetrahedra that share corners with two equivalent N(2)Hf6 octahedra, corners with four equivalent N(1)Hf4 tetrahedra, and edges with five equivalent N(2)Hf6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second N site, N(2) is bonded to two equivalent Hf(2) and four equivalent Hf(1) atoms to form NHf6 octahedra that share corners with two equivalent N(2)Hf6 octahedra, corners with two equivalent N(1)Hf4 tetrahedra, edges with six equivalent N(2)Hf6 octahedra, and edges with five equivalent N(1)Hf4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. O(1) is bonded in a trigonal non-coplanar geometry to three equivalent Hf(2) atoms. is represented by the CIF file [CIF]
data_Hf2N2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.437
_cell_length_b   4.273
_cell_length_c   8.679
_cell_angle_alpha   79.854
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   125.476
_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  0.250  0.788  0.894  1.0
  Hf  Hf1  1  0.250  0.625  0.329  1.0
  Hf  Hf2  1  0.750  0.375  0.671  1.0
  Hf  Hf3  1  0.750  0.212  0.106  1.0
  N  N4  1  0.750  0.828  0.751  1.0
  N  N5  1  0.750  0.716  0.097  1.0
  N  N6  1  0.250  0.284  0.903  1.0
  N  N7  1  0.250  0.172  0.249  1.0
  O  O8  1  0.250  0.312  0.561  1.0
  O  O9  1  0.750  0.688  0.439  1.0
[/CIF]
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The crystal structure described by Hf2ON2 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form a mixture of corner and edge-sharing HfN6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Hf site, Hf(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 Hf(1) and two equivalent Hf(2) atoms to form NHf4 tetrahedra that share corners with two equivalent N(2)Hf6 octahedra, corners with four equivalent N(1)Hf4 tetrahedra, and edges with five equivalent N(2)Hf6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second N site, N(2) is bonded to two equivalent Hf(2) and four equivalent Hf(1) atoms to form NHf6 octahedra that share corners with two equivalent N(2)Hf6 octahedra, corners with two equivalent N(1)Hf4 tetrahedra, edges with six equivalent N(2)Hf6 octahedra, and edges with five equivalent N(1)Hf4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. O(1) is bonded in a trigonal non-coplanar geometry to three equivalent Hf(2) atoms. is represented by the CIF file [CIF]
data_Hf2N2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.437
_cell_length_b   4.273
_cell_length_c   8.679
_cell_angle_alpha   79.854
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   125.476
_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  0.250  0.788  0.894  1.0
  Hf  Hf1  1  0.250  0.625  0.329  1.0
  Hf  Hf2  1  0.750  0.375  0.671  1.0
  Hf  Hf3  1  0.750  0.212  0.106  1.0
  N  N4  1  0.750  0.828  0.751  1.0
  N  N5  1  0.750  0.716  0.097  1.0
  N  N6  1  0.250  0.284  0.903  1.0
  N  N7  1  0.250  0.172  0.249  1.0
  O  O8  1  0.250  0.312  0.561  1.0
  O  O9  1  0.750  0.688  0.439  1.0
[/CIF]
.