The crystal structure described by AlN5I3 crystallizes in the orthorhombic Cmcm space group. Al(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(3) atoms to form AlN5 trigonal bipyramids that share corners with five equivalent I(1)N5 square pyramids. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Al(1), one I(1), and two equivalent I(2) atoms. In the second N site, N(2) is bonded in a linear geometry to one Al(1) and one I(1) atom. In the third N site, N(3) is bonded in a distorted linear geometry to one Al(1) and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(3) atoms to form distorted IN5 square pyramids that share corners with five equivalent Al(1)N5 trigonal bipyramids. In the second I site, I(2) is bonded in a distorted linear geometry to two equivalent N(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlI3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.784
_cell_length_b   5.784
_cell_length_c   7.990
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   81.640
_symmetry_Int_Tables_number   1
_cell_volume   264.404
_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
  Al  Al0  1  0.230  0.230  0.250  1.0
  Al  Al1  1  0.770  0.770  0.750  1.0
  I  I2  1  0.783  0.783  0.250  1.0
  I  I3  1  0.217  0.217  0.750  1.0
  I  I4  1  0.270  0.730  0.000  1.0
  I  I5  1  0.730  0.270  0.000  1.0
  I  I6  1  0.730  0.270  0.500  1.0
  I  I7  1  0.270  0.730  0.500  1.0
  N  N8  1  0.566  0.144  0.250  1.0
  N  N9  1  0.434  0.856  0.750  1.0
  N  N10  1  0.144  0.566  0.250  1.0
  N  N11  1  0.856  0.434  0.750  1.0
  N  N12  1  0.012  0.012  0.250  1.0
  N  N13  1  0.988  0.988  0.750  1.0
  N  N14  1  0.212  0.212  0.007  1.0
  N  N15  1  0.788  0.788  0.993  1.0
  N  N16  1  0.788  0.788  0.507  1.0
  N  N17  1  0.212  0.212  0.493  1.0
[/CIF]
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The crystal structure described by AlN5I3 crystallizes in the orthorhombic Cmcm space group. Al(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(3) atoms to form AlN5 trigonal bipyramids that share corners with five equivalent I(1)N5 square pyramids. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Al(1), one I(1), and two equivalent I(2) atoms. In the second N site, N(2) is bonded in a linear geometry to one Al(1) and one I(1) atom. In the third N site, N(3) is bonded in a distorted linear geometry to one Al(1) and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(3) atoms to form distorted IN5 square pyramids that share corners with five equivalent Al(1)N5 trigonal bipyramids. In the second I site, I(2) is bonded in a distorted linear geometry to two equivalent N(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlI3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.784
_cell_length_b   5.784
_cell_length_c   7.990
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   81.640
_symmetry_Int_Tables_number   1
_cell_volume   264.404
_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
  Al  Al0  1  0.230  0.230  0.250  1.0
  Al  Al1  1  0.770  0.770  0.750  1.0
  I  I2  1  0.783  0.783  0.250  1.0
  I  I3  1  0.217  0.217  0.750  1.0
  I  I4  1  0.270  0.730  0.000  1.0
  I  I5  1  0.730  0.270  0.000  1.0
  I  I6  1  0.730  0.270  0.500  1.0
  I  I7  1  0.270  0.730  0.500  1.0
  N  N8  1  0.566  0.144  0.250  1.0
  N  N9  1  0.434  0.856  0.750  1.0
  N  N10  1  0.144  0.566  0.250  1.0
  N  N11  1  0.856  0.434  0.750  1.0
  N  N12  1  0.012  0.012  0.250  1.0
  N  N13  1  0.988  0.988  0.750  1.0
  N  N14  1  0.212  0.212  0.007  1.0
  N  N15  1  0.788  0.788  0.993  1.0
  N  N16  1  0.788  0.788  0.507  1.0
  N  N17  1  0.212  0.212  0.493  1.0
[/CIF]
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