The material described by (N2)3(Bi2Cl9)2 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of six ammonia atoms and two Bi2Cl9 clusters. In each Bi2Cl9 cluster, Bi(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form face-sharing BiCl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Bi(1) atom. In the second Cl site, Cl(1) is bonded in an L-shaped geometry to two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_Bi2(NCl3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.950
_cell_length_b   8.950
_cell_length_c   20.479
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1420.648
_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
  Bi  Bi0  1  0.333  0.667  0.342  1.0
  Bi  Bi1  1  0.667  0.333  0.658  1.0
  Bi  Bi2  1  0.667  0.333  0.842  1.0
  Bi  Bi3  1  0.333  0.667  0.158  1.0
  N  N4  1  0.000  0.000  0.250  1.0
  N  N5  1  0.000  0.000  0.750  1.0
  N  N6  1  0.667  0.333  0.411  1.0
  N  N7  1  0.333  0.667  0.589  1.0
  N  N8  1  0.333  0.667  0.911  1.0
  N  N9  1  0.667  0.333  0.089  1.0
  Cl  Cl10  1  0.463  0.537  0.250  1.0
  Cl  Cl11  1  0.463  0.926  0.250  1.0
  Cl  Cl12  1  0.074  0.537  0.250  1.0
  Cl  Cl13  1  0.537  0.463  0.750  1.0
  Cl  Cl14  1  0.537  0.074  0.750  1.0
  Cl  Cl15  1  0.926  0.463  0.750  1.0
  Cl  Cl16  1  0.195  0.805  0.399  1.0
  Cl  Cl17  1  0.195  0.389  0.399  1.0
  Cl  Cl18  1  0.611  0.805  0.399  1.0
  Cl  Cl19  1  0.805  0.195  0.601  1.0
  Cl  Cl20  1  0.805  0.611  0.601  1.0
  Cl  Cl21  1  0.389  0.195  0.601  1.0
  Cl  Cl22  1  0.805  0.195  0.899  1.0
  Cl  Cl23  1  0.805  0.611  0.899  1.0
  Cl  Cl24  1  0.389  0.195  0.899  1.0
  Cl  Cl25  1  0.195  0.805  0.101  1.0
  Cl  Cl26  1  0.195  0.389  0.101  1.0
  Cl  Cl27  1  0.611  0.805  0.101  1.0
[/CIF]
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The material described by (N2)3(Bi2Cl9)2 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of six ammonia atoms and two Bi2Cl9 clusters. In each Bi2Cl9 cluster, Bi(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form face-sharing BiCl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Bi(1) atom. In the second Cl site, Cl(1) is bonded in an L-shaped geometry to two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_Bi2(NCl3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.950
_cell_length_b   8.950
_cell_length_c   20.479
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1420.648
_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
  Bi  Bi0  1  0.333  0.667  0.342  1.0
  Bi  Bi1  1  0.667  0.333  0.658  1.0
  Bi  Bi2  1  0.667  0.333  0.842  1.0
  Bi  Bi3  1  0.333  0.667  0.158  1.0
  N  N4  1  0.000  0.000  0.250  1.0
  N  N5  1  0.000  0.000  0.750  1.0
  N  N6  1  0.667  0.333  0.411  1.0
  N  N7  1  0.333  0.667  0.589  1.0
  N  N8  1  0.333  0.667  0.911  1.0
  N  N9  1  0.667  0.333  0.089  1.0
  Cl  Cl10  1  0.463  0.537  0.250  1.0
  Cl  Cl11  1  0.463  0.926  0.250  1.0
  Cl  Cl12  1  0.074  0.537  0.250  1.0
  Cl  Cl13  1  0.537  0.463  0.750  1.0
  Cl  Cl14  1  0.537  0.074  0.750  1.0
  Cl  Cl15  1  0.926  0.463  0.750  1.0
  Cl  Cl16  1  0.195  0.805  0.399  1.0
  Cl  Cl17  1  0.195  0.389  0.399  1.0
  Cl  Cl18  1  0.611  0.805  0.399  1.0
  Cl  Cl19  1  0.805  0.195  0.601  1.0
  Cl  Cl20  1  0.805  0.611  0.601  1.0
  Cl  Cl21  1  0.389  0.195  0.601  1.0
  Cl  Cl22  1  0.805  0.195  0.899  1.0
  Cl  Cl23  1  0.805  0.611  0.899  1.0
  Cl  Cl24  1  0.389  0.195  0.899  1.0
  Cl  Cl25  1  0.195  0.805  0.101  1.0
  Cl  Cl26  1  0.195  0.389  0.101  1.0
  Cl  Cl27  1  0.611  0.805  0.101  1.0
[/CIF]
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