The crystal structure described by TaVN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Ta(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form TaN6 octahedra that share corners with six equivalent Ta(1)N6 octahedra, edges with four equivalent Ta(1)N6 octahedra, and edges with eight equivalent V(1)N6 octahedra. The corner-sharing octahedra are not tilted. V(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form VN6 octahedra that share corners with six equivalent V(1)N6 octahedra, edges with four equivalent V(1)N6 octahedra, and edges with eight equivalent Ta(1)N6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ta(1) and four equivalent V(1) atoms to form NTa2V4 octahedra that share corners with six equivalent N(1)Ta2V4 octahedra, edges with four equivalent N(1)Ta2V4 octahedra, and edges with eight equivalent N(2)Ta4V2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to four equivalent Ta(1) and two equivalent V(1) atoms to form NTa4V2 octahedra that share corners with six equivalent N(2)Ta4V2 octahedra, edges with four equivalent N(2)Ta4V2 octahedra, and edges with eight equivalent N(1)Ta2V4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_TaVN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.050
_cell_length_b   3.050
_cell_length_c   4.296
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   39.961
_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
  Ta  Ta0  1  0.000  0.000  0.000  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.000  0.000  0.500  1.0
  N  N3  1  0.500  0.500  0.000  1.0
[/CIF]
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The crystal structure described by TaVN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Ta(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form TaN6 octahedra that share corners with six equivalent Ta(1)N6 octahedra, edges with four equivalent Ta(1)N6 octahedra, and edges with eight equivalent V(1)N6 octahedra. The corner-sharing octahedra are not tilted. V(1) is bonded to two equivalent N(2) and four equivalent N(1) atoms to form VN6 octahedra that share corners with six equivalent V(1)N6 octahedra, edges with four equivalent V(1)N6 octahedra, and edges with eight equivalent Ta(1)N6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ta(1) and four equivalent V(1) atoms to form NTa2V4 octahedra that share corners with six equivalent N(1)Ta2V4 octahedra, edges with four equivalent N(1)Ta2V4 octahedra, and edges with eight equivalent N(2)Ta4V2 octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to four equivalent Ta(1) and two equivalent V(1) atoms to form NTa4V2 octahedra that share corners with six equivalent N(2)Ta4V2 octahedra, edges with four equivalent N(2)Ta4V2 octahedra, and edges with eight equivalent N(1)Ta2V4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_TaVN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.050
_cell_length_b   3.050
_cell_length_c   4.296
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   39.961
_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
  Ta  Ta0  1  0.000  0.000  0.000  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.000  0.000  0.500  1.0
  N  N3  1  0.500  0.500  0.000  1.0
[/CIF]
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