The material structure described by TaMoN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one N(2), one N(4), one N(6), and two equivalent N(5) atoms to form TaN5 trigonal bipyramids that share corners with two equivalent Ta(2)N6 octahedra, corners with two equivalent Mo(1)N5 trigonal bipyramids,  an edgeedge with one Ta(2)N6 octahedra,  an edgeedge with one Ta(1)N5 trigonal bipyramid,  an edgeedge with one Mo(1)N5 trigonal bipyramid, and  an edgeedge with one Mo(2)N5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 6-50°. In the second Ta site, Ta(2) is bonded to one N(3), one N(5), two equivalent N(1), and two equivalent N(2) atoms to form distorted TaN6 octahedra that share corners with two equivalent Ta(1)N5 trigonal bipyramids, corners with two equivalent Mo(1)N5 trigonal bipyramids, corners with four equivalent Mo(2)N5 trigonal bipyramids, edges with two equivalent Ta(2)N6 octahedra,  an edgeedge with one Ta(1)N5 trigonal bipyramid, and  an edgeedge with one Mo(1)N5 trigonal bipyramid. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(2), one N(6), and two equivalent N(4) atoms to form distorted MoN5 trigonal bipyramids that share corners with two equivalent Ta(2)N6 octahedra, corners with two equivalent Ta(1)N5 trigonal bipyramids, corners with two equivalent Mo(2)N5 trigonal bipyramids,  an edgeedge with one Ta(2)N6 octahedra,  an edgeedge with one Ta(1)N5 trigonal bipyramid,  an edgeedge with one Mo(1)N5 trigonal bipyramid, and  an edgeedge with one Mo(2)N5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-70°. In the second Mo site, Mo(2) is bonded to one N(1), one N(4), one N(6), and two equivalent N(3) atoms to form distorted MoN5 trigonal bipyramids that share corners with four equivalent Ta(2)N6 octahedra, corners with two equivalent Mo(1)N5 trigonal bipyramids,  an edgeedge with one Ta(1)N5 trigonal bipyramid,  an edgeedge with one Mo(1)N5 trigonal bipyramid, and  an edgeedge with one Mo(2)N5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-52°. There are six inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ta(2), one Mo(1), and one Mo(2) atom to form distorted edge-sharing NTa2Mo2 trigonal pyramids. In the second N site, N(2) is bonded in a rectangular see-saw-like geometry to one Ta(1), two equivalent Ta(2), and one Mo(1) atom. In the third N site, N(3) is bonded in a distorted T-shaped geometry to one Ta(2) and two equivalent Mo(2) atoms. In the fourth N site, N(4) is bonded in a distorted see-saw-like geometry to one Ta(1), one Mo(2), and two equivalent Mo(1) atoms. In the fifth N site, N(5) is bonded in a distorted T-shaped geometry to one Ta(2) and two equivalent Ta(1) atoms. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Ta(1), one Mo(1), and one Mo(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaMoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.605
_cell_length_b   5.463
_cell_length_c   8.121
_cell_angle_alpha   119.279
_cell_angle_beta   94.083
_cell_angle_gamma   119.648
_symmetry_Int_Tables_number   1
_cell_volume   263.546
_cell_formula_units_Z   4
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  0.192  0.084  0.999  1.0
  Ta  Ta1  1  0.808  0.916  0.001  1.0
  Ta  Ta2  1  0.916  0.731  0.551  1.0
  Ta  Ta3  1  0.084  0.269  0.449  1.0
  Mo  Mo4  1  0.334  0.681  0.892  1.0
  Mo  Mo5  1  0.666  0.319  0.108  1.0
  Mo  Mo6  1  0.535  0.796  0.364  1.0
  Mo  Mo7  1  0.465  0.204  0.636  1.0
  N  N8  1  0.801  0.859  0.415  1.0
  N  N9  1  0.199  0.141  0.585  1.0
  N  N10  1  0.876  0.332  0.274  1.0
  N  N11  1  0.124  0.668  0.726  1.0
  N  N12  1  0.656  0.307  0.516  1.0
  N  N13  1  0.344  0.693  0.484  1.0
  N  N14  1  0.559  0.796  0.834  1.0
  N  N15  1  0.441  0.204  0.166  1.0
  N  N16  1  0.041  0.959  0.150  1.0
  N  N17  1  0.959  0.041  0.850  1.0
  N  N18  1  0.633  0.398  0.901  1.0
  N  N19  1  0.367  0.602  0.099  1.0
[/CIF]
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The material structure described by TaMoN3 crystallizes in the triclinic P-1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one N(2), one N(4), one N(6), and two equivalent N(5) atoms to form TaN5 trigonal bipyramids that share corners with two equivalent Ta(2)N6 octahedra, corners with two equivalent Mo(1)N5 trigonal bipyramids,  an edgeedge with one Ta(2)N6 octahedra,  an edgeedge with one Ta(1)N5 trigonal bipyramid,  an edgeedge with one Mo(1)N5 trigonal bipyramid, and  an edgeedge with one Mo(2)N5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 6-50°. In the second Ta site, Ta(2) is bonded to one N(3), one N(5), two equivalent N(1), and two equivalent N(2) atoms to form distorted TaN6 octahedra that share corners with two equivalent Ta(1)N5 trigonal bipyramids, corners with two equivalent Mo(1)N5 trigonal bipyramids, corners with four equivalent Mo(2)N5 trigonal bipyramids, edges with two equivalent Ta(2)N6 octahedra,  an edgeedge with one Ta(1)N5 trigonal bipyramid, and  an edgeedge with one Mo(1)N5 trigonal bipyramid. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one N(1), one N(2), one N(6), and two equivalent N(4) atoms to form distorted MoN5 trigonal bipyramids that share corners with two equivalent Ta(2)N6 octahedra, corners with two equivalent Ta(1)N5 trigonal bipyramids, corners with two equivalent Mo(2)N5 trigonal bipyramids,  an edgeedge with one Ta(2)N6 octahedra,  an edgeedge with one Ta(1)N5 trigonal bipyramid,  an edgeedge with one Mo(1)N5 trigonal bipyramid, and  an edgeedge with one Mo(2)N5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-70°. In the second Mo site, Mo(2) is bonded to one N(1), one N(4), one N(6), and two equivalent N(3) atoms to form distorted MoN5 trigonal bipyramids that share corners with four equivalent Ta(2)N6 octahedra, corners with two equivalent Mo(1)N5 trigonal bipyramids,  an edgeedge with one Ta(1)N5 trigonal bipyramid,  an edgeedge with one Mo(1)N5 trigonal bipyramid, and  an edgeedge with one Mo(2)N5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-52°. There are six inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ta(2), one Mo(1), and one Mo(2) atom to form distorted edge-sharing NTa2Mo2 trigonal pyramids. In the second N site, N(2) is bonded in a rectangular see-saw-like geometry to one Ta(1), two equivalent Ta(2), and one Mo(1) atom. In the third N site, N(3) is bonded in a distorted T-shaped geometry to one Ta(2) and two equivalent Mo(2) atoms. In the fourth N site, N(4) is bonded in a distorted see-saw-like geometry to one Ta(1), one Mo(2), and two equivalent Mo(1) atoms. In the fifth N site, N(5) is bonded in a distorted T-shaped geometry to one Ta(2) and two equivalent Ta(1) atoms. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Ta(1), one Mo(1), and one Mo(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaMoN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.605
_cell_length_b   5.463
_cell_length_c   8.121
_cell_angle_alpha   119.279
_cell_angle_beta   94.083
_cell_angle_gamma   119.648
_symmetry_Int_Tables_number   1
_cell_volume   263.546
_cell_formula_units_Z   4
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  0.192  0.084  0.999  1.0
  Ta  Ta1  1  0.808  0.916  0.001  1.0
  Ta  Ta2  1  0.916  0.731  0.551  1.0
  Ta  Ta3  1  0.084  0.269  0.449  1.0
  Mo  Mo4  1  0.334  0.681  0.892  1.0
  Mo  Mo5  1  0.666  0.319  0.108  1.0
  Mo  Mo6  1  0.535  0.796  0.364  1.0
  Mo  Mo7  1  0.465  0.204  0.636  1.0
  N  N8  1  0.801  0.859  0.415  1.0
  N  N9  1  0.199  0.141  0.585  1.0
  N  N10  1  0.876  0.332  0.274  1.0
  N  N11  1  0.124  0.668  0.726  1.0
  N  N12  1  0.656  0.307  0.516  1.0
  N  N13  1  0.344  0.693  0.484  1.0
  N  N14  1  0.559  0.796  0.834  1.0
  N  N15  1  0.441  0.204  0.166  1.0
  N  N16  1  0.041  0.959  0.150  1.0
  N  N17  1  0.959  0.041  0.850  1.0
  N  N18  1  0.633  0.398  0.901  1.0
  N  N19  1  0.367  0.602  0.099  1.0
[/CIF]
.