The compound described by TaV3N4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Ta(1) is bonded to six N(1,1,1) atoms to form TaN6 octahedra that share corners with six equivalent Ta(1)N6 octahedra and edges with twelve equivalent V(1)N6 octahedra. The corner-sharing octahedra are not tilted. V(1) is bonded to two equivalent N(2) and four N(1,1) atoms to form VN6 octahedra that share corners with six equivalent V(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. There are four 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(2)V6 octahedra; and edges with eight N(1,1)Ta2V4 octahedra. The corner-sharing octahedra are not tilted. In the second 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(2)V6 octahedra; and edges with eight N(1,1)Ta2V4 octahedra. The corner-sharing octahedra are not tilted. In the third 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(2)V6 octahedra; and edges with eight N(1,1)Ta2V4 octahedra. The corner-sharing octahedra are not tilted. In the fourth N site, N(2) is bonded to six equivalent V(1) atoms to form NV6 octahedra that share corners with six equivalent N(2)V6 octahedra and edges with twelve N(1,1,1)Ta2V4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_TaV3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.220
_cell_length_b   4.220
_cell_length_c   4.220
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   75.162
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.000  0.000  0.500  1.0
  V  V2  1  0.000  0.500  0.000  1.0
  V  V3  1  0.500  0.000  0.000  1.0
  N  N4  1  0.500  0.500  0.000  1.0
  N  N5  1  0.500  0.000  0.500  1.0
  N  N6  1  0.000  0.500  0.500  1.0
  N  N7  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by TaV3N4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. Ta(1) is bonded to six N(1,1,1) atoms to form TaN6 octahedra that share corners with six equivalent Ta(1)N6 octahedra and edges with twelve equivalent V(1)N6 octahedra. The corner-sharing octahedra are not tilted. V(1) is bonded to two equivalent N(2) and four N(1,1) atoms to form VN6 octahedra that share corners with six equivalent V(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. There are four 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(2)V6 octahedra; and edges with eight N(1,1)Ta2V4 octahedra. The corner-sharing octahedra are not tilted. In the second 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(2)V6 octahedra; and edges with eight N(1,1)Ta2V4 octahedra. The corner-sharing octahedra are not tilted. In the third 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(2)V6 octahedra; and edges with eight N(1,1)Ta2V4 octahedra. The corner-sharing octahedra are not tilted. In the fourth N site, N(2) is bonded to six equivalent V(1) atoms to form NV6 octahedra that share corners with six equivalent N(2)V6 octahedra and edges with twelve N(1,1,1)Ta2V4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_TaV3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.220
_cell_length_b   4.220
_cell_length_c   4.220
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   75.162
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.000  0.000  0.500  1.0
  V  V2  1  0.000  0.500  0.000  1.0
  V  V3  1  0.500  0.000  0.000  1.0
  N  N4  1  0.500  0.500  0.000  1.0
  N  N5  1  0.500  0.000  0.500  1.0
  N  N6  1  0.000  0.500  0.500  1.0
  N  N7  1  0.000  0.000  0.000  1.0
[/CIF]
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