The structure described by Ba4RuN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(4), two equivalent N(2), and two equivalent N(3) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(4), two equivalent N(2), and two equivalent N(3) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(4) atoms. In the fourth Ba site, Ba(4) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(1), and two equivalent N(4) atoms. Ru(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Ru(1) atom to form a mixture of corner, edge, and face-sharing NBa5Ru octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the second N site, N(2) is bonded to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), and one Ru(1) atom to form a mixture of distorted corner, edge, and face-sharing NBa5Ru octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the third N site, N(3) is bonded in a 7-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), two equivalent Ba(2), and one Ru(1) atom. In the fourth N site, N(4) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), two equivalent Ba(4), and one Ru(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4RuN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.028
_cell_length_b   7.089
_cell_length_c   9.275
_cell_angle_alpha   74.168
_cell_angle_beta   82.440
_cell_angle_gamma   64.172
_symmetry_Int_Tables_number   1
_cell_volume   400.145
_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  0.820  0.612  0.132  1.0
  Ba  Ba1  1  0.180  0.388  0.868  1.0
  Ba  Ba2  1  0.710  0.218  0.962  1.0
  Ba  Ba3  1  0.290  0.782  0.038  1.0
  Ba  Ba4  1  0.732  0.523  0.562  1.0
  Ba  Ba5  1  0.268  0.477  0.438  1.0
  Ba  Ba6  1  0.227  0.934  0.630  1.0
  Ba  Ba7  1  0.773  0.066  0.370  1.0
  Ru  Ru8  1  0.757  0.863  0.749  1.0
  Ru  Ru9  1  0.243  0.137  0.251  1.0
  N  N10  1  0.971  0.727  0.602  1.0
  N  N11  1  0.029  0.273  0.398  1.0
  N  N12  1  0.969  0.834  0.883  1.0
  N  N13  1  0.031  0.166  0.117  1.0
  N  N14  1  0.672  0.635  0.849  1.0
  N  N15  1  0.328  0.365  0.151  1.0
  N  N16  1  0.445  0.865  0.332  1.0
  N  N17  1  0.555  0.135  0.668  1.0
[/CIF]
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The structure described by Ba4RuN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(4), two equivalent N(2), and two equivalent N(3) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(4), two equivalent N(2), and two equivalent N(3) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(4) atoms. In the fourth Ba site, Ba(4) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(1), and two equivalent N(4) atoms. Ru(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Ru(1) atom to form a mixture of corner, edge, and face-sharing NBa5Ru octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the second N site, N(2) is bonded to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), and one Ru(1) atom to form a mixture of distorted corner, edge, and face-sharing NBa5Ru octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the third N site, N(3) is bonded in a 7-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), two equivalent Ba(2), and one Ru(1) atom. In the fourth N site, N(4) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), two equivalent Ba(4), and one Ru(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4RuN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.028
_cell_length_b   7.089
_cell_length_c   9.275
_cell_angle_alpha   74.168
_cell_angle_beta   82.440
_cell_angle_gamma   64.172
_symmetry_Int_Tables_number   1
_cell_volume   400.145
_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  0.820  0.612  0.132  1.0
  Ba  Ba1  1  0.180  0.388  0.868  1.0
  Ba  Ba2  1  0.710  0.218  0.962  1.0
  Ba  Ba3  1  0.290  0.782  0.038  1.0
  Ba  Ba4  1  0.732  0.523  0.562  1.0
  Ba  Ba5  1  0.268  0.477  0.438  1.0
  Ba  Ba6  1  0.227  0.934  0.630  1.0
  Ba  Ba7  1  0.773  0.066  0.370  1.0
  Ru  Ru8  1  0.757  0.863  0.749  1.0
  Ru  Ru9  1  0.243  0.137  0.251  1.0
  N  N10  1  0.971  0.727  0.602  1.0
  N  N11  1  0.029  0.273  0.398  1.0
  N  N12  1  0.969  0.834  0.883  1.0
  N  N13  1  0.031  0.166  0.117  1.0
  N  N14  1  0.672  0.635  0.849  1.0
  N  N15  1  0.328  0.365  0.151  1.0
  N  N16  1  0.445  0.865  0.332  1.0
  N  N17  1  0.555  0.135  0.668  1.0
[/CIF]
.