The crystal structure described by Ba3B3N5 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), 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), one N(4), one N(5), and two equivalent N(1) atoms. In the third Ba site, Ba(3) 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. There are three inequivalent B sites. In the first B site, B(1) is bonded in a distorted trigonal planar geometry to one N(5) and two equivalent N(3) atoms. In the second B site, B(2) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(4) atom. In the third B site, B(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 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one B(2), and one B(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), one B(2), and one B(3) atom. In the third N site, N(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and two equivalent B(1) atoms. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one B(2) atom. In the fifth N site, N(5) is bonded in a distorted bent 150 degrees geometry to one Ba(2), one Ba(3), one B(1), and one B(3) atom. is represented by the CIF card [CIF]
data_Ba3B3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.388
_cell_length_b   6.673
_cell_length_c   11.778
_cell_angle_alpha   96.201
_cell_angle_beta   139.347
_cell_angle_gamma   91.333
_symmetry_Int_Tables_number   1
_cell_volume   371.089
_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  0.697  0.284  0.635  1.0
  Ba  Ba1  1  0.303  0.716  0.365  1.0
  Ba  Ba2  1  0.567  0.886  0.860  1.0
  Ba  Ba3  1  0.433  0.114  0.140  1.0
  Ba  Ba4  1  0.744  0.668  0.298  1.0
  Ba  Ba5  1  0.256  0.332  0.702  1.0
  B  B6  1  0.930  0.414  0.025  1.0
  B  B7  1  0.070  0.586  0.975  1.0
  B  B8  1  0.889  0.906  0.593  1.0
  B  B9  1  0.111  0.094  0.407  1.0
  B  B10  1  0.075  0.788  0.794  1.0
  B  B11  1  0.925  0.212  0.206  1.0
  N  N12  1  0.101  0.010  0.786  1.0
  N  N13  1  0.899  0.990  0.214  1.0
  N  N14  1  0.929  0.680  0.617  1.0
  N  N15  1  0.071  0.320  0.383  1.0
  N  N16  1  0.776  0.539  0.882  1.0
  N  N17  1  0.224  0.461  0.118  1.0
  N  N18  1  0.318  0.014  0.565  1.0
  N  N19  1  0.682  0.986  0.435  1.0
  N  N20  1  0.178  0.705  0.939  1.0
  N  N21  1  0.822  0.295  0.061  1.0
[/CIF]
.
The crystal structure described by Ba3B3N5 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), 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), one N(4), one N(5), and two equivalent N(1) atoms. In the third Ba site, Ba(3) 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. There are three inequivalent B sites. In the first B site, B(1) is bonded in a distorted trigonal planar geometry to one N(5) and two equivalent N(3) atoms. In the second B site, B(2) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(4) atom. In the third B site, B(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 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one B(2), and one B(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), one B(2), and one B(3) atom. In the third N site, N(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and two equivalent B(1) atoms. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one B(2) atom. In the fifth N site, N(5) is bonded in a distorted bent 150 degrees geometry to one Ba(2), one Ba(3), one B(1), and one B(3) atom. is represented by the CIF card [CIF]
data_Ba3B3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.388
_cell_length_b   6.673
_cell_length_c   11.778
_cell_angle_alpha   96.201
_cell_angle_beta   139.347
_cell_angle_gamma   91.333
_symmetry_Int_Tables_number   1
_cell_volume   371.089
_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  0.697  0.284  0.635  1.0
  Ba  Ba1  1  0.303  0.716  0.365  1.0
  Ba  Ba2  1  0.567  0.886  0.860  1.0
  Ba  Ba3  1  0.433  0.114  0.140  1.0
  Ba  Ba4  1  0.744  0.668  0.298  1.0
  Ba  Ba5  1  0.256  0.332  0.702  1.0
  B  B6  1  0.930  0.414  0.025  1.0
  B  B7  1  0.070  0.586  0.975  1.0
  B  B8  1  0.889  0.906  0.593  1.0
  B  B9  1  0.111  0.094  0.407  1.0
  B  B10  1  0.075  0.788  0.794  1.0
  B  B11  1  0.925  0.212  0.206  1.0
  N  N12  1  0.101  0.010  0.786  1.0
  N  N13  1  0.899  0.990  0.214  1.0
  N  N14  1  0.929  0.680  0.617  1.0
  N  N15  1  0.071  0.320  0.383  1.0
  N  N16  1  0.776  0.539  0.882  1.0
  N  N17  1  0.224  0.461  0.118  1.0
  N  N18  1  0.318  0.014  0.565  1.0
  N  N19  1  0.682  0.986  0.435  1.0
  N  N20  1  0.178  0.705  0.939  1.0
  N  N21  1  0.822  0.295  0.061  1.0
[/CIF]
.