The crystal structure described by LiC6N9Cl crystallizes in the orthorhombic Cmc2_1 space group. Li(1) is bonded in a distorted hexagonal planar geometry to two equivalent N(2), two equivalent N(3), and two equivalent Cl(1) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one N(4) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(2), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(3) is bonded in a 3-coordinate geometry to one Li(1), one C(1), and one C(2) atom. In the second N site, N(4) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. In the third N site, N(5) is bonded in a bent 120 degrees geometry to one C(1) and one C(3) atom. In the fourth N site, N(1) is bonded in a bent 120 degrees geometry to two equivalent C(1) atoms. In the fifth N site, N(2) is bonded in a 3-coordinate geometry to one Li(1), one C(2), and one C(3) atom. Cl(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Li(1) atoms. is represented by the CIF file [CIF]
data_LiC6N9Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.120
_cell_length_b   8.120
_cell_length_c   7.471
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.903
_symmetry_Int_Tables_number   1
_cell_volume   427.077
_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
  Li  Li0  1  0.163  0.163  0.275  1.0
  Li  Li1  1  0.837  0.837  0.775  1.0
  C  C2  1  0.673  0.505  0.268  1.0
  C  C3  1  0.515  0.172  0.267  1.0
  C  C4  1  0.848  0.345  0.267  1.0
  C  C5  1  0.505  0.673  0.268  1.0
  C  C6  1  0.172  0.515  0.267  1.0
  C  C7  1  0.345  0.848  0.267  1.0
  C  C8  1  0.327  0.495  0.768  1.0
  C  C9  1  0.485  0.828  0.767  1.0
  C  C10  1  0.152  0.655  0.767  1.0
  C  C11  1  0.495  0.327  0.768  1.0
  C  C12  1  0.828  0.485  0.767  1.0
  C  C13  1  0.655  0.152  0.767  1.0
  N  N14  1  0.671  0.671  0.277  1.0
  N  N15  1  0.345  0.013  0.266  1.0
  N  N16  1  0.013  0.345  0.266  1.0
  N  N17  1  0.329  0.329  0.777  1.0
  N  N18  1  0.655  0.987  0.766  1.0
  N  N19  1  0.987  0.655  0.766  1.0
  N  N20  1  0.511  0.337  0.264  1.0
  N  N21  1  0.683  0.177  0.270  1.0
  N  N22  1  0.841  0.509  0.269  1.0
  N  N23  1  0.337  0.511  0.264  1.0
  N  N24  1  0.177  0.683  0.270  1.0
  N  N25  1  0.509  0.841  0.269  1.0
  N  N26  1  0.489  0.663  0.764  1.0
  N  N27  1  0.317  0.823  0.770  1.0
  N  N28  1  0.159  0.491  0.769  1.0
  N  N29  1  0.663  0.489  0.764  1.0
  N  N30  1  0.823  0.317  0.770  1.0
  N  N31  1  0.491  0.159  0.769  1.0
  Cl  Cl32  1  0.917  0.917  0.086  1.0
  Cl  Cl33  1  0.083  0.083  0.586  1.0
[/CIF]
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The crystal structure described by LiC6N9Cl crystallizes in the orthorhombic Cmc2_1 space group. Li(1) is bonded in a distorted hexagonal planar geometry to two equivalent N(2), two equivalent N(3), and two equivalent Cl(1) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one N(4) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(2), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(3) is bonded in a 3-coordinate geometry to one Li(1), one C(1), and one C(2) atom. In the second N site, N(4) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. In the third N site, N(5) is bonded in a bent 120 degrees geometry to one C(1) and one C(3) atom. In the fourth N site, N(1) is bonded in a bent 120 degrees geometry to two equivalent C(1) atoms. In the fifth N site, N(2) is bonded in a 3-coordinate geometry to one Li(1), one C(2), and one C(3) atom. Cl(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Li(1) atoms. is represented by the CIF file [CIF]
data_LiC6N9Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.120
_cell_length_b   8.120
_cell_length_c   7.471
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.903
_symmetry_Int_Tables_number   1
_cell_volume   427.077
_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
  Li  Li0  1  0.163  0.163  0.275  1.0
  Li  Li1  1  0.837  0.837  0.775  1.0
  C  C2  1  0.673  0.505  0.268  1.0
  C  C3  1  0.515  0.172  0.267  1.0
  C  C4  1  0.848  0.345  0.267  1.0
  C  C5  1  0.505  0.673  0.268  1.0
  C  C6  1  0.172  0.515  0.267  1.0
  C  C7  1  0.345  0.848  0.267  1.0
  C  C8  1  0.327  0.495  0.768  1.0
  C  C9  1  0.485  0.828  0.767  1.0
  C  C10  1  0.152  0.655  0.767  1.0
  C  C11  1  0.495  0.327  0.768  1.0
  C  C12  1  0.828  0.485  0.767  1.0
  C  C13  1  0.655  0.152  0.767  1.0
  N  N14  1  0.671  0.671  0.277  1.0
  N  N15  1  0.345  0.013  0.266  1.0
  N  N16  1  0.013  0.345  0.266  1.0
  N  N17  1  0.329  0.329  0.777  1.0
  N  N18  1  0.655  0.987  0.766  1.0
  N  N19  1  0.987  0.655  0.766  1.0
  N  N20  1  0.511  0.337  0.264  1.0
  N  N21  1  0.683  0.177  0.270  1.0
  N  N22  1  0.841  0.509  0.269  1.0
  N  N23  1  0.337  0.511  0.264  1.0
  N  N24  1  0.177  0.683  0.270  1.0
  N  N25  1  0.509  0.841  0.269  1.0
  N  N26  1  0.489  0.663  0.764  1.0
  N  N27  1  0.317  0.823  0.770  1.0
  N  N28  1  0.159  0.491  0.769  1.0
  N  N29  1  0.663  0.489  0.764  1.0
  N  N30  1  0.823  0.317  0.770  1.0
  N  N31  1  0.491  0.159  0.769  1.0
  Cl  Cl32  1  0.917  0.917  0.086  1.0
  Cl  Cl33  1  0.083  0.083  0.586  1.0
[/CIF]
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