The material structure described by Ta3MnN4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form distorted TaN6 pentagonal pyramids that share corners with three equivalent Ta(2)N6 octahedra, corners with three equivalent Mn(1)N6 octahedra, edges with three equivalent Ta(2)N6 octahedra, edges with three equivalent Mn(1)N6 octahedra, and edges with six equivalent Ta(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ta site, Ta(2) is bonded to six equivalent N(1) atoms to form a mixture of edge and corner-sharing TaN6 octahedra. Mn(1) is bonded to six equivalent N(2) atoms to form MnN6 octahedra that share corners with six equivalent Ta(1)N6 pentagonal pyramids, edges with six equivalent Mn(1)N6 octahedra, and edges with six equivalent Ta(1)N6 pentagonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Ta(1) and three equivalent Ta(2) atoms to form NTa6 octahedra that share corners with three equivalent N(1)Ta6 octahedra, corners with six equivalent N(2)Ta3Mn3 octahedra, edges with nine equivalent N(1)Ta6 octahedra, and  a faceface with one N(2)Ta3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the second N site, N(2) is bonded to three equivalent Ta(1) and three equivalent Mn(1) atoms to form NTa3Mn3 octahedra that share corners with three equivalent N(2)Ta3Mn3 octahedra, corners with six equivalent N(1)Ta6 octahedra, edges with nine equivalent N(2)Ta3Mn3 octahedra, and  a faceface with one N(1)Ta6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. is represented by the CIF file [CIF]
data_Ta3MnN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.018
_cell_length_b   3.018
_cell_length_c   10.800
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   85.197
_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  0.333  0.667  0.756  1.0
  Ta  Ta1  1  0.667  0.333  0.244  1.0
  Ta  Ta2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  N  N4  1  0.333  0.667  0.371  1.0
  N  N5  1  0.667  0.333  0.629  1.0
  N  N6  1  0.667  0.333  0.875  1.0
  N  N7  1  0.333  0.667  0.125  1.0
[/CIF]
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The material structure described by Ta3MnN4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent N(1) and three equivalent N(2) atoms to form distorted TaN6 pentagonal pyramids that share corners with three equivalent Ta(2)N6 octahedra, corners with three equivalent Mn(1)N6 octahedra, edges with three equivalent Ta(2)N6 octahedra, edges with three equivalent Mn(1)N6 octahedra, and edges with six equivalent Ta(1)N6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ta site, Ta(2) is bonded to six equivalent N(1) atoms to form a mixture of edge and corner-sharing TaN6 octahedra. Mn(1) is bonded to six equivalent N(2) atoms to form MnN6 octahedra that share corners with six equivalent Ta(1)N6 pentagonal pyramids, edges with six equivalent Mn(1)N6 octahedra, and edges with six equivalent Ta(1)N6 pentagonal pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Ta(1) and three equivalent Ta(2) atoms to form NTa6 octahedra that share corners with three equivalent N(1)Ta6 octahedra, corners with six equivalent N(2)Ta3Mn3 octahedra, edges with nine equivalent N(1)Ta6 octahedra, and  a faceface with one N(2)Ta3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the second N site, N(2) is bonded to three equivalent Ta(1) and three equivalent Mn(1) atoms to form NTa3Mn3 octahedra that share corners with three equivalent N(2)Ta3Mn3 octahedra, corners with six equivalent N(1)Ta6 octahedra, edges with nine equivalent N(2)Ta3Mn3 octahedra, and  a faceface with one N(1)Ta6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. is represented by the CIF file [CIF]
data_Ta3MnN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.018
_cell_length_b   3.018
_cell_length_c   10.800
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   85.197
_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  0.333  0.667  0.756  1.0
  Ta  Ta1  1  0.667  0.333  0.244  1.0
  Ta  Ta2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  N  N4  1  0.333  0.667  0.371  1.0
  N  N5  1  0.667  0.333  0.629  1.0
  N  N6  1  0.667  0.333  0.875  1.0
  N  N7  1  0.333  0.667  0.125  1.0
[/CIF]
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