The structure described by Hf2ON2 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent O(1) atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedral tilt angles range from 43-69°. In the second Hf site, Hf(2) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent O(1) atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedral tilt angles range from 46-69°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted see-saw-like geometry to two equivalent Hf(1) and two equivalent Hf(2) atoms. In the second N site, N(2) is bonded to two equivalent Hf(1) and two equivalent Hf(2) atoms to form distorted NHf4 trigonal pyramids that share corners with two equivalent O(1)Hf4 trigonal pyramids, corners with four equivalent N(2)Hf4 trigonal pyramids, and edges with three equivalent O(1)Hf4 trigonal pyramids. O(1) is bonded to two equivalent Hf(1) and two equivalent Hf(2) atoms to form distorted OHf4 trigonal pyramids that share corners with two equivalent N(2)Hf4 trigonal pyramids, corners with four equivalent O(1)Hf4 trigonal pyramids, and edges with three equivalent N(2)Hf4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf2N2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.441
_cell_length_b   5.810
_cell_length_c   5.526
_cell_angle_alpha   118.396
_cell_angle_beta   59.484
_cell_angle_gamma   117.333
_symmetry_Int_Tables_number   1
_cell_volume   126.823
_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  0.123  0.429  0.134  1.0
  Hf  Hf1  1  0.349  0.070  0.371  1.0
  Hf  Hf2  1  0.623  0.929  0.672  1.0
  Hf  Hf3  1  0.849  0.570  0.849  1.0
  N  N4  1  0.246  0.735  0.948  1.0
  N  N5  1  0.746  0.235  0.041  1.0
  N  N6  1  0.462  0.253  0.745  1.0
  N  N7  1  0.962  0.753  0.546  1.0
  O  O8  1  0.070  0.263  0.442  1.0
  O  O9  1  0.570  0.763  0.251  1.0
[/CIF]
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The structure described by Hf2ON2 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent O(1) atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedral tilt angles range from 43-69°. In the second Hf site, Hf(2) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent O(1) atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedral tilt angles range from 46-69°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted see-saw-like geometry to two equivalent Hf(1) and two equivalent Hf(2) atoms. In the second N site, N(2) is bonded to two equivalent Hf(1) and two equivalent Hf(2) atoms to form distorted NHf4 trigonal pyramids that share corners with two equivalent O(1)Hf4 trigonal pyramids, corners with four equivalent N(2)Hf4 trigonal pyramids, and edges with three equivalent O(1)Hf4 trigonal pyramids. O(1) is bonded to two equivalent Hf(1) and two equivalent Hf(2) atoms to form distorted OHf4 trigonal pyramids that share corners with two equivalent N(2)Hf4 trigonal pyramids, corners with four equivalent O(1)Hf4 trigonal pyramids, and edges with three equivalent N(2)Hf4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hf2N2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.441
_cell_length_b   5.810
_cell_length_c   5.526
_cell_angle_alpha   118.396
_cell_angle_beta   59.484
_cell_angle_gamma   117.333
_symmetry_Int_Tables_number   1
_cell_volume   126.823
_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  0.123  0.429  0.134  1.0
  Hf  Hf1  1  0.349  0.070  0.371  1.0
  Hf  Hf2  1  0.623  0.929  0.672  1.0
  Hf  Hf3  1  0.849  0.570  0.849  1.0
  N  N4  1  0.246  0.735  0.948  1.0
  N  N5  1  0.746  0.235  0.041  1.0
  N  N6  1  0.462  0.253  0.745  1.0
  N  N7  1  0.962  0.753  0.546  1.0
  O  O8  1  0.070  0.263  0.442  1.0
  O  O9  1  0.570  0.763  0.251  1.0
[/CIF]
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