The compound described by Ba3Ni3N5 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 4-coordinate geometry to one N(3), two equivalent N(2), and two equivalent N(4) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form edge-sharing NiN4 tetrahedra. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one N(1), one N(2), and two equivalent N(4) atoms. In the third Ni site, Ni(3) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(2), one Ni(1), one Ni(2), and one Ni(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ba(3), two equivalent Ba(1), one Ni(2), and one Ni(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Ni(1) atoms. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ni(2), and one N(4) atom. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(2), one Ni(1), and one Ni(3) atom. is represented by the CIF file [CIF]
data_Ba3Ni3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.283
_cell_length_b   7.406
_cell_length_c   9.406
_cell_angle_alpha   111.983
_cell_angle_beta   106.798
_cell_angle_gamma   95.560
_symmetry_Int_Tables_number   1
_cell_volume   378.022
_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  0.788  0.376  0.588  1.0
  Ba  Ba1  1  0.212  0.624  0.412  1.0
  Ba  Ba2  1  0.661  0.857  0.887  1.0
  Ba  Ba3  1  0.339  0.143  0.113  1.0
  Ba  Ba4  1  0.672  0.679  0.216  1.0
  Ba  Ba5  1  0.328  0.321  0.784  1.0
  Ni  Ni6  1  0.922  0.327  0.983  1.0
  Ni  Ni7  1  0.078  0.673  0.017  1.0
  Ni  Ni8  1  0.768  0.941  0.609  1.0
  Ni  Ni9  1  0.232  0.059  0.391  1.0
  Ni  Ni10  1  0.053  0.840  0.749  1.0
  Ni  Ni11  1  0.947  0.160  0.251  1.0
  N  N12  1  0.971  0.090  0.826  1.0
  N  N13  1  0.029  0.910  0.174  1.0
  N  N14  1  0.858  0.704  0.532  1.0
  N  N15  1  0.142  0.296  0.468  1.0
  N  N16  1  0.777  0.506  0.905  1.0
  N  N17  1  0.223  0.494  0.095  1.0
  N  N18  1  0.482  0.052  0.567  1.0
  N  N19  1  0.518  0.948  0.433  1.0
  N  N20  1  0.213  0.737  0.880  1.0
  N  N21  1  0.787  0.263  0.120  1.0
[/CIF]
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The compound described by Ba3Ni3N5 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 4-coordinate geometry to one N(3), two equivalent N(2), and two equivalent N(4) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form edge-sharing NiN4 tetrahedra. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one N(1), one N(2), and two equivalent N(4) atoms. In the third Ni site, Ni(3) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(2), one Ni(1), one Ni(2), and one Ni(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ba(3), two equivalent Ba(1), one Ni(2), and one Ni(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Ni(1) atoms. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ni(2), and one N(4) atom. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(2), one Ni(1), and one Ni(3) atom. is represented by the CIF file [CIF]
data_Ba3Ni3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.283
_cell_length_b   7.406
_cell_length_c   9.406
_cell_angle_alpha   111.983
_cell_angle_beta   106.798
_cell_angle_gamma   95.560
_symmetry_Int_Tables_number   1
_cell_volume   378.022
_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  0.788  0.376  0.588  1.0
  Ba  Ba1  1  0.212  0.624  0.412  1.0
  Ba  Ba2  1  0.661  0.857  0.887  1.0
  Ba  Ba3  1  0.339  0.143  0.113  1.0
  Ba  Ba4  1  0.672  0.679  0.216  1.0
  Ba  Ba5  1  0.328  0.321  0.784  1.0
  Ni  Ni6  1  0.922  0.327  0.983  1.0
  Ni  Ni7  1  0.078  0.673  0.017  1.0
  Ni  Ni8  1  0.768  0.941  0.609  1.0
  Ni  Ni9  1  0.232  0.059  0.391  1.0
  Ni  Ni10  1  0.053  0.840  0.749  1.0
  Ni  Ni11  1  0.947  0.160  0.251  1.0
  N  N12  1  0.971  0.090  0.826  1.0
  N  N13  1  0.029  0.910  0.174  1.0
  N  N14  1  0.858  0.704  0.532  1.0
  N  N15  1  0.142  0.296  0.468  1.0
  N  N16  1  0.777  0.506  0.905  1.0
  N  N17  1  0.223  0.494  0.095  1.0
  N  N18  1  0.482  0.052  0.567  1.0
  N  N19  1  0.518  0.948  0.433  1.0
  N  N20  1  0.213  0.737  0.880  1.0
  N  N21  1  0.787  0.263  0.120  1.0
[/CIF]
.