The material described by HfV2N3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. Hf(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form HfN6 octahedra that share corners with two equivalent Hf(1)N6 octahedra, corners with four equivalent V(1)N6 octahedra, edges with two equivalent Hf(1)N6 octahedra, and edges with ten equivalent V(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. V(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form VN6 octahedra that share corners with two equivalent Hf(1)N6 octahedra, corners with four equivalent V(1)N6 octahedra, edges with five equivalent Hf(1)N6 octahedra, and edges with seven equivalent V(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Hf(1) and four equivalent V(1) atoms to form a mixture of edge and corner-sharing NHf2V4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second N site, N(2) is bonded to two equivalent Hf(1) and four equivalent V(1) atoms to form a mixture of edge and corner-sharing NHf2V4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfV2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.310
_cell_length_b   5.310
_cell_length_c   5.310
_cell_angle_alpha   146.851
_cell_angle_beta   132.616
_cell_angle_gamma   59.047
_symmetry_Int_Tables_number   1
_cell_volume   59.739
_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  0.000  0.000  0.000  1.0
  V  V1  1  0.682  0.682  0.000  1.0
  V  V2  1  0.318  0.318  0.000  1.0
  N  N3  1  0.830  0.330  0.500  1.0
  N  N4  1  0.500  0.000  0.500  1.0
  N  N5  1  0.170  0.670  0.500  1.0
[/CIF]
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The material described by HfV2N3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. Hf(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form HfN6 octahedra that share corners with two equivalent Hf(1)N6 octahedra, corners with four equivalent V(1)N6 octahedra, edges with two equivalent Hf(1)N6 octahedra, and edges with ten equivalent V(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. V(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form VN6 octahedra that share corners with two equivalent Hf(1)N6 octahedra, corners with four equivalent V(1)N6 octahedra, edges with five equivalent Hf(1)N6 octahedra, and edges with seven equivalent V(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Hf(1) and four equivalent V(1) atoms to form a mixture of edge and corner-sharing NHf2V4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second N site, N(2) is bonded to two equivalent Hf(1) and four equivalent V(1) atoms to form a mixture of edge and corner-sharing NHf2V4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfV2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.310
_cell_length_b   5.310
_cell_length_c   5.310
_cell_angle_alpha   146.851
_cell_angle_beta   132.616
_cell_angle_gamma   59.047
_symmetry_Int_Tables_number   1
_cell_volume   59.739
_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  0.000  0.000  0.000  1.0
  V  V1  1  0.682  0.682  0.000  1.0
  V  V2  1  0.318  0.318  0.000  1.0
  N  N3  1  0.830  0.330  0.500  1.0
  N  N4  1  0.500  0.000  0.500  1.0
  N  N5  1  0.170  0.670  0.500  1.0
[/CIF]
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