The material described by Hf4CN3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form HfN6 octahedra that share corners with three equivalent Hf(2)C3N3 octahedra, corners with three equivalent Hf(1)N6 octahedra, edges with three equivalent Hf(2)C3N3 octahedra, and edges with nine equivalent Hf(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Hf site, Hf(2) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form HfC3N3 octahedra that share corners with three equivalent Hf(2)C3N3 octahedra, corners with three equivalent Hf(1)N6 octahedra, edges with three equivalent Hf(1)N6 octahedra, and edges with nine equivalent Hf(2)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. C(1) is bonded to six equivalent Hf(2) atoms to form CHf6 octahedra that share corners with six equivalent N(1)Hf6 octahedra, edges with six equivalent C(1)Hf6 octahedra, and edges with six equivalent N(1)Hf6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Hf(1) and three equivalent Hf(2) atoms to form NHf6 octahedra that share corners with three equivalent C(1)Hf6 octahedra, corners with three equivalent N(2)Hf6 octahedra, edges with three equivalent C(1)Hf6 octahedra, edges with three equivalent N(2)Hf6 octahedra, and edges with six equivalent N(1)Hf6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second N site, N(2) is bonded to six equivalent Hf(1) atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Hf4CN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.656
_cell_length_b   10.656
_cell_length_c   10.656
_cell_angle_alpha   17.348
_cell_angle_beta   17.348
_cell_angle_gamma   17.348
_symmetry_Int_Tables_number   1
_cell_volume   93.863
_cell_formula_units_Z   1
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  0.874  0.874  0.874  1.0
  Hf  Hf1  1  0.126  0.126  0.126  1.0
  Hf  Hf2  1  0.374  0.374  0.374  1.0
  Hf  Hf3  1  0.626  0.626  0.626  1.0
  C  C4  1  0.000  0.000  0.000  1.0
  N  N5  1  0.248  0.248  0.248  1.0
  N  N6  1  0.500  0.500  0.500  1.0
  N  N7  1  0.752  0.752  0.752  1.0
[/CIF]
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The material described by Hf4CN3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form HfN6 octahedra that share corners with three equivalent Hf(2)C3N3 octahedra, corners with three equivalent Hf(1)N6 octahedra, edges with three equivalent Hf(2)C3N3 octahedra, and edges with nine equivalent Hf(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Hf site, Hf(2) is bonded to three equivalent C(1) and three equivalent N(1) atoms to form HfC3N3 octahedra that share corners with three equivalent Hf(2)C3N3 octahedra, corners with three equivalent Hf(1)N6 octahedra, edges with three equivalent Hf(1)N6 octahedra, and edges with nine equivalent Hf(2)C3N3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. C(1) is bonded to six equivalent Hf(2) atoms to form CHf6 octahedra that share corners with six equivalent N(1)Hf6 octahedra, edges with six equivalent C(1)Hf6 octahedra, and edges with six equivalent N(1)Hf6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Hf(1) and three equivalent Hf(2) atoms to form NHf6 octahedra that share corners with three equivalent C(1)Hf6 octahedra, corners with three equivalent N(2)Hf6 octahedra, edges with three equivalent C(1)Hf6 octahedra, edges with three equivalent N(2)Hf6 octahedra, and edges with six equivalent N(1)Hf6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second N site, N(2) is bonded to six equivalent Hf(1) atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Hf4CN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.656
_cell_length_b   10.656
_cell_length_c   10.656
_cell_angle_alpha   17.348
_cell_angle_beta   17.348
_cell_angle_gamma   17.348
_symmetry_Int_Tables_number   1
_cell_volume   93.863
_cell_formula_units_Z   1
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  0.874  0.874  0.874  1.0
  Hf  Hf1  1  0.126  0.126  0.126  1.0
  Hf  Hf2  1  0.374  0.374  0.374  1.0
  Hf  Hf3  1  0.626  0.626  0.626  1.0
  C  C4  1  0.000  0.000  0.000  1.0
  N  N5  1  0.248  0.248  0.248  1.0
  N  N6  1  0.500  0.500  0.500  1.0
  N  N7  1  0.752  0.752  0.752  1.0
[/CIF]
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