The crystal structure described by Ba3(BN2)2 crystallizes in the orthorhombic P2_12_12_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), one N(4), and two equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(3) atoms. In the third Ba site, Ba(3) is bonded to one N(1), two equivalent N(4), and three equivalent N(2) atoms to form distorted edge-sharing BaN6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a linear geometry to one N(2) and one N(3) atom. In the second B site, B(2) is bonded in a linear geometry to one N(1) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one B(2) atom. In the second N site, N(1) 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 third N site, N(2) is bonded in a distorted single-bond geometry to three equivalent Ba(3) and one B(1) atom. In the fourth N site, N(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one B(1) atom. is represented by the CIF file [CIF]
data_Ba3(BN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.283
_cell_length_b   11.117
_cell_length_c   14.878
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   708.453
_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
  Ba  Ba0  1  0.851  0.038  0.830  1.0
  Ba  Ba1  1  0.351  0.462  0.170  1.0
  Ba  Ba2  1  0.149  0.538  0.670  1.0
  Ba  Ba3  1  0.649  0.962  0.330  1.0
  Ba  Ba4  1  0.726  0.845  0.593  1.0
  Ba  Ba5  1  0.226  0.655  0.407  1.0
  Ba  Ba6  1  0.274  0.345  0.907  1.0
  Ba  Ba7  1  0.774  0.155  0.093  1.0
  Ba  Ba8  1  0.599  0.688  0.886  1.0
  Ba  Ba9  1  0.099  0.812  0.114  1.0
  Ba  Ba10  1  0.401  0.188  0.614  1.0
  Ba  Ba11  1  0.901  0.312  0.386  1.0
  B  B12  1  0.594  0.500  0.521  1.0
  B  B13  1  0.094  1.000  0.479  1.0
  B  B14  1  0.906  0.500  0.021  1.0
  B  B15  1  0.406  0.000  0.979  1.0
  B  B16  1  0.234  0.859  0.738  1.0
  B  B17  1  0.734  0.641  0.262  1.0
  B  B18  1  0.766  0.359  0.762  1.0
  B  B19  1  0.266  0.141  0.238  1.0
  N  N20  1  0.351  0.967  0.716  1.0
  N  N21  1  0.851  0.533  0.284  1.0
  N  N22  1  0.649  0.467  0.784  1.0
  N  N23  1  0.149  0.033  0.216  1.0
  N  N24  1  0.931  0.100  0.495  1.0
  N  N25  1  0.431  0.400  0.505  1.0
  N  N26  1  0.069  0.600  0.005  1.0
  N  N27  1  0.569  0.900  0.995  1.0
  N  N28  1  0.787  0.389  0.036  1.0
  N  N29  1  0.287  0.111  0.964  1.0
  N  N30  1  0.713  0.611  0.536  1.0
  N  N31  1  0.213  0.889  0.464  1.0
  N  N32  1  0.593  0.746  0.242  1.0
  N  N33  1  0.093  0.754  0.758  1.0
  N  N34  1  0.407  0.246  0.258  1.0
  N  N35  1  0.907  0.254  0.742  1.0
[/CIF]
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The crystal structure described by Ba3(BN2)2 crystallizes in the orthorhombic P2_12_12_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), one N(4), and two equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(3) atoms. In the third Ba site, Ba(3) is bonded to one N(1), two equivalent N(4), and three equivalent N(2) atoms to form distorted edge-sharing BaN6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a linear geometry to one N(2) and one N(3) atom. In the second B site, B(2) is bonded in a linear geometry to one N(1) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), and one B(2) atom. In the second N site, N(1) 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 third N site, N(2) is bonded in a distorted single-bond geometry to three equivalent Ba(3) and one B(1) atom. In the fourth N site, N(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one B(1) atom. is represented by the CIF file [CIF]
data_Ba3(BN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.283
_cell_length_b   11.117
_cell_length_c   14.878
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   708.453
_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
  Ba  Ba0  1  0.851  0.038  0.830  1.0
  Ba  Ba1  1  0.351  0.462  0.170  1.0
  Ba  Ba2  1  0.149  0.538  0.670  1.0
  Ba  Ba3  1  0.649  0.962  0.330  1.0
  Ba  Ba4  1  0.726  0.845  0.593  1.0
  Ba  Ba5  1  0.226  0.655  0.407  1.0
  Ba  Ba6  1  0.274  0.345  0.907  1.0
  Ba  Ba7  1  0.774  0.155  0.093  1.0
  Ba  Ba8  1  0.599  0.688  0.886  1.0
  Ba  Ba9  1  0.099  0.812  0.114  1.0
  Ba  Ba10  1  0.401  0.188  0.614  1.0
  Ba  Ba11  1  0.901  0.312  0.386  1.0
  B  B12  1  0.594  0.500  0.521  1.0
  B  B13  1  0.094  1.000  0.479  1.0
  B  B14  1  0.906  0.500  0.021  1.0
  B  B15  1  0.406  0.000  0.979  1.0
  B  B16  1  0.234  0.859  0.738  1.0
  B  B17  1  0.734  0.641  0.262  1.0
  B  B18  1  0.766  0.359  0.762  1.0
  B  B19  1  0.266  0.141  0.238  1.0
  N  N20  1  0.351  0.967  0.716  1.0
  N  N21  1  0.851  0.533  0.284  1.0
  N  N22  1  0.649  0.467  0.784  1.0
  N  N23  1  0.149  0.033  0.216  1.0
  N  N24  1  0.931  0.100  0.495  1.0
  N  N25  1  0.431  0.400  0.505  1.0
  N  N26  1  0.069  0.600  0.005  1.0
  N  N27  1  0.569  0.900  0.995  1.0
  N  N28  1  0.787  0.389  0.036  1.0
  N  N29  1  0.287  0.111  0.964  1.0
  N  N30  1  0.713  0.611  0.536  1.0
  N  N31  1  0.213  0.889  0.464  1.0
  N  N32  1  0.593  0.746  0.242  1.0
  N  N33  1  0.093  0.754  0.758  1.0
  N  N34  1  0.407  0.246  0.258  1.0
  N  N35  1  0.907  0.254  0.742  1.0
[/CIF]
.