The material described by BaN3Cl crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent N(2), three equivalent N(1), and four equivalent Cl(1) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Ba(1) and one N(3) atom to form NBa3N tetrahedra that share corners with two equivalent N(1)Ba3N tetrahedra, corners with ten equivalent Cl(1)Ba4 tetrahedra,  an edgeedge with one Cl(1)Ba4 tetrahedra, and edges with two equivalent N(1)Ba3N tetrahedra. In the second N site, N(2) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one N(3) atom. In the third N site, N(3) is bonded in a linear geometry to one N(1) and one N(2) atom. Cl(1) is bonded to four equivalent Ba(1) atoms to form ClBa4 tetrahedra that share corners with four equivalent Cl(1)Ba4 tetrahedra, corners with ten equivalent N(1)Ba3N tetrahedra,  an edgeedge with one N(1)Ba3N tetrahedra, and edges with four equivalent Cl(1)Ba4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaN3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.540
_cell_length_b   5.627
_cell_length_c   7.862
_cell_angle_alpha   101.659
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.735
_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  0.250  0.317  0.237  1.0
  Ba  Ba1  1  0.750  0.683  0.763  1.0
  N  N2  1  0.750  0.640  0.379  1.0
  N  N3  1  0.250  0.948  0.644  1.0
  N  N4  1  0.750  0.847  0.367  1.0
  N  N5  1  0.750  0.052  0.356  1.0
  N  N6  1  0.250  0.153  0.633  1.0
  N  N7  1  0.250  0.360  0.621  1.0
  Cl  Cl8  1  0.250  0.763  0.054  1.0
  Cl  Cl9  1  0.750  0.237  0.946  1.0
[/CIF]
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The material described by BaN3Cl crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent N(2), three equivalent N(1), and four equivalent Cl(1) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Ba(1) and one N(3) atom to form NBa3N tetrahedra that share corners with two equivalent N(1)Ba3N tetrahedra, corners with ten equivalent Cl(1)Ba4 tetrahedra,  an edgeedge with one Cl(1)Ba4 tetrahedra, and edges with two equivalent N(1)Ba3N tetrahedra. In the second N site, N(2) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one N(3) atom. In the third N site, N(3) is bonded in a linear geometry to one N(1) and one N(2) atom. Cl(1) is bonded to four equivalent Ba(1) atoms to form ClBa4 tetrahedra that share corners with four equivalent Cl(1)Ba4 tetrahedra, corners with ten equivalent N(1)Ba3N tetrahedra,  an edgeedge with one N(1)Ba3N tetrahedra, and edges with four equivalent Cl(1)Ba4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaN3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.540
_cell_length_b   5.627
_cell_length_c   7.862
_cell_angle_alpha   101.659
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.735
_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  0.250  0.317  0.237  1.0
  Ba  Ba1  1  0.750  0.683  0.763  1.0
  N  N2  1  0.750  0.640  0.379  1.0
  N  N3  1  0.250  0.948  0.644  1.0
  N  N4  1  0.750  0.847  0.367  1.0
  N  N5  1  0.750  0.052  0.356  1.0
  N  N6  1  0.250  0.153  0.633  1.0
  N  N7  1  0.250  0.360  0.621  1.0
  Cl  Cl8  1  0.250  0.763  0.054  1.0
  Cl  Cl9  1  0.750  0.237  0.946  1.0
[/CIF]
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