The crystal structure described by Ba3W3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), and three equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent W sites. In the first W site, W(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing WN4 tetrahedra. In the second W site, W(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing WN4 tetrahedra. In the third W site, W(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of distorted corner and edge-sharing WN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one W(1), one W(2), and one W(3) atom. In the second N site, N(2) is bonded to one Ba(3), two equivalent Ba(1), one W(2), and one W(3) atom to form distorted NBa3W2 trigonal bipyramids that share corners with four equivalent N(3)Ba4W2 octahedra and  an edgeedge with one N(2)Ba3W2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-72°. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent W(1) atoms to form NBa4W2 octahedra that share corners with four equivalent N(2)Ba3W2 trigonal bipyramids and edges with two equivalent N(3)Ba4W2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one W(3), and two equivalent W(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), one W(1), and one W(3) atom. is represented by the CIF file [CIF]
data_Ba3W3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.232
_cell_length_b   7.579
_cell_length_c   9.283
_cell_angle_alpha   106.610
_cell_angle_beta   101.393
_cell_angle_gamma   95.031
_symmetry_Int_Tables_number   1
_cell_volume   406.990
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.819  0.427  0.612  1.0
  Ba  Ba1  1  0.181  0.573  0.388  1.0
  Ba  Ba2  1  0.644  0.860  0.881  1.0
  Ba  Ba3  1  0.356  0.140  0.119  1.0
  Ba  Ba4  1  0.642  0.651  0.214  1.0
  Ba  Ba5  1  0.358  0.349  0.786  1.0
  W  W6  1  0.915  0.312  0.971  1.0
  W  W7  1  0.085  0.688  0.029  1.0
  W  W8  1  0.695  0.955  0.569  1.0
  W  W9  1  0.305  0.045  0.431  1.0
  W  W10  1  0.113  0.906  0.702  1.0
  W  W11  1  0.887  0.094  0.298  1.0
  N  N12  1  0.907  0.114  0.776  1.0
  N  N13  1  0.093  0.886  0.224  1.0
  N  N14  1  0.866  0.745  0.526  1.0
  N  N15  1  0.134  0.255  0.474  1.0
  N  N16  1  0.782  0.535  0.937  1.0
  N  N17  1  0.218  0.465  0.063  1.0
  N  N18  1  0.384  0.947  0.622  1.0
  N  N19  1  0.616  0.053  0.378  1.0
  N  N20  1  0.145  0.798  0.871  1.0
  N  N21  1  0.855  0.202  0.129  1.0
[/CIF]
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The crystal structure described by Ba3W3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), and three equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent W sites. In the first W site, W(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing WN4 tetrahedra. In the second W site, W(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing WN4 tetrahedra. In the third W site, W(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of distorted corner and edge-sharing WN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one W(1), one W(2), and one W(3) atom. In the second N site, N(2) is bonded to one Ba(3), two equivalent Ba(1), one W(2), and one W(3) atom to form distorted NBa3W2 trigonal bipyramids that share corners with four equivalent N(3)Ba4W2 octahedra and  an edgeedge with one N(2)Ba3W2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-72°. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent W(1) atoms to form NBa4W2 octahedra that share corners with four equivalent N(2)Ba3W2 trigonal bipyramids and edges with two equivalent N(3)Ba4W2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one W(3), and two equivalent W(2) atoms. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), one W(1), and one W(3) atom. is represented by the CIF file [CIF]
data_Ba3W3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.232
_cell_length_b   7.579
_cell_length_c   9.283
_cell_angle_alpha   106.610
_cell_angle_beta   101.393
_cell_angle_gamma   95.031
_symmetry_Int_Tables_number   1
_cell_volume   406.990
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.819  0.427  0.612  1.0
  Ba  Ba1  1  0.181  0.573  0.388  1.0
  Ba  Ba2  1  0.644  0.860  0.881  1.0
  Ba  Ba3  1  0.356  0.140  0.119  1.0
  Ba  Ba4  1  0.642  0.651  0.214  1.0
  Ba  Ba5  1  0.358  0.349  0.786  1.0
  W  W6  1  0.915  0.312  0.971  1.0
  W  W7  1  0.085  0.688  0.029  1.0
  W  W8  1  0.695  0.955  0.569  1.0
  W  W9  1  0.305  0.045  0.431  1.0
  W  W10  1  0.113  0.906  0.702  1.0
  W  W11  1  0.887  0.094  0.298  1.0
  N  N12  1  0.907  0.114  0.776  1.0
  N  N13  1  0.093  0.886  0.224  1.0
  N  N14  1  0.866  0.745  0.526  1.0
  N  N15  1  0.134  0.255  0.474  1.0
  N  N16  1  0.782  0.535  0.937  1.0
  N  N17  1  0.218  0.465  0.063  1.0
  N  N18  1  0.384  0.947  0.622  1.0
  N  N19  1  0.616  0.053  0.378  1.0
  N  N20  1  0.145  0.798  0.871  1.0
  N  N21  1  0.855  0.202  0.129  1.0
[/CIF]
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