The crystal structure described by Ba(N3)2 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent N(1), two equivalent N(4), two equivalent N(5), and three equivalent N(2) atoms. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one N(6) atom. In the second N site, N(2) is bonded to three equivalent Ba(1) and one N(3) atom to form a mixture of corner and edge-sharing NBa3N tetrahedra. In the third N site, N(3) is bonded in a linear geometry to one N(2) and one N(4) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one N(3) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one N(6) atom. In the sixth N site, N(6) is bonded in a linear geometry to one N(1) and one N(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.410
_cell_length_b   5.474
_cell_length_c   9.660
_cell_angle_alpha   99.243
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.193
_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  0.750  0.829  0.783  1.0
  Ba  Ba1  1  0.250  0.171  0.217  1.0
  N  N2  1  0.750  0.293  0.666  1.0
  N  N3  1  0.250  0.707  0.334  1.0
  N  N4  1  0.250  0.140  0.904  1.0
  N  N5  1  0.750  0.860  0.096  1.0
  N  N6  1  0.250  0.352  0.892  1.0
  N  N7  1  0.750  0.648  0.108  1.0
  N  N8  1  0.250  0.563  0.884  1.0
  N  N9  1  0.750  0.437  0.116  1.0
  N  N10  1  0.250  0.778  0.581  1.0
  N  N11  1  0.750  0.222  0.419  1.0
  N  N12  1  0.250  0.742  0.457  1.0
  N  N13  1  0.750  0.258  0.543  1.0
[/CIF]
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The crystal structure described by Ba(N3)2 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent N(1), two equivalent N(4), two equivalent N(5), and three equivalent N(2) atoms. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one N(6) atom. In the second N site, N(2) is bonded to three equivalent Ba(1) and one N(3) atom to form a mixture of corner and edge-sharing NBa3N tetrahedra. In the third N site, N(3) is bonded in a linear geometry to one N(2) and one N(4) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one N(3) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one N(6) atom. In the sixth N site, N(6) is bonded in a linear geometry to one N(1) and one N(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.410
_cell_length_b   5.474
_cell_length_c   9.660
_cell_angle_alpha   99.243
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.193
_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  0.750  0.829  0.783  1.0
  Ba  Ba1  1  0.250  0.171  0.217  1.0
  N  N2  1  0.750  0.293  0.666  1.0
  N  N3  1  0.250  0.707  0.334  1.0
  N  N4  1  0.250  0.140  0.904  1.0
  N  N5  1  0.750  0.860  0.096  1.0
  N  N6  1  0.250  0.352  0.892  1.0
  N  N7  1  0.750  0.648  0.108  1.0
  N  N8  1  0.250  0.563  0.884  1.0
  N  N9  1  0.750  0.437  0.116  1.0
  N  N10  1  0.250  0.778  0.581  1.0
  N  N11  1  0.750  0.222  0.419  1.0
  N  N12  1  0.250  0.742  0.457  1.0
  N  N13  1  0.750  0.258  0.543  1.0
[/CIF]
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