The crystal structure described by Li24(NI2)5 crystallizes in the tetragonal I-42m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one N(1), one I(1), one I(3), and one I(4) atom. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one N(1), one I(2), one I(3), and one I(4) atom. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one N(1), one I(2), one I(4), and two equivalent I(3) atoms. In the fourth Li site, Li(4) is bonded in a distorted bent 120 degrees geometry to one N(1), one N(2), and one I(4) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Li(3), one Li(4), two equivalent Li(1), and two equivalent Li(2) atoms to form NLi6 octahedra that share corners with six equivalent I(4)Li6 pentagonal pyramids. In the second N site, N(2) is bonded in a square co-planar geometry to four equivalent Li(4) atoms. There are four inequivalent I sites. In the first I site, I(1) is bonded in a distorted square co-planar geometry to four equivalent Li(1) atoms. In the second I site, I(2) is bonded in a distorted hexagonal planar geometry to two equivalent Li(3) and four equivalent Li(2) atoms. In the third I site, I(3) is bonded in a 12-coordinate geometry to four equivalent Li(1), four equivalent Li(2), and four equivalent Li(3) atoms. In the fourth I site, I(4) is bonded to one Li(3), one Li(4), two equivalent Li(1), and two equivalent Li(2) atoms to form distorted ILi6 pentagonal pyramids that share corners with six equivalent N(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 9-57°. is represented by the CIF card [CIF]
data_Li24(I2N)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.408
_cell_length_b   9.408
_cell_length_c   11.577
_cell_angle_alpha   66.027
_cell_angle_beta   66.027
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   838.623
_cell_formula_units_Z   1
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  0.647  0.930  0.043  1.0
  Li  Li1  1  0.981  0.709  0.513  1.0
  Li  Li2  1  0.244  0.541  0.987  1.0
  Li  Li3  1  0.439  0.320  0.457  1.0
  Li  Li4  1  0.577  0.077  0.808  1.0
  Li  Li5  1  0.951  0.760  0.289  1.0
  Li  Li6  1  0.115  0.615  0.808  1.0
  Li  Li7  1  0.260  0.451  0.289  1.0
  Li  Li8  1  0.430  0.147  0.043  1.0
  Li  Li9  1  0.820  0.939  0.457  1.0
  Li  Li10  1  0.041  0.744  0.987  1.0
  Li  Li11  1  0.209  0.481  0.513  1.0
  Li  Li12  1  0.269  0.972  0.987  1.0
  Li  Li13  1  0.603  0.722  0.457  1.0
  Li  Li14  1  0.811  0.528  0.043  1.0
  Li  Li15  1  0.006  0.278  0.513  1.0
  Li  Li16  1  0.299  0.799  0.211  1.0
  Li  Li17  1  0.673  0.635  0.692  1.0
  Li  Li18  1  0.990  0.490  0.211  1.0
  Li  Li19  1  0.135  0.173  0.692  1.0
  Li  Li20  1  0.472  0.769  0.987  1.0
  Li  Li21  1  0.778  0.506  0.513  1.0
  Li  Li22  1  0.028  0.311  0.043  1.0
  Li  Li23  1  0.222  0.103  0.457  1.0
  I  I24  1  0.625  0.625  0.250  1.0
  I  I25  1  0.885  0.385  0.729  1.0
  I  I26  1  0.125  0.125  0.250  1.0
  I  I27  1  0.365  0.865  0.771  1.0
  I  I28  1  0.375  0.375  0.750  1.0
  I  I29  1  0.875  0.875  0.750  1.0
  I  I30  1  0.960  0.022  0.018  1.0
  I  I31  1  0.290  0.790  0.482  1.0
  I  I32  1  0.522  0.460  0.018  1.0
  I  I33  1  0.728  0.228  0.482  1.0
  N  N34  1  0.460  0.960  0.014  1.0
  N  N35  1  0.790  0.724  0.486  1.0
  N  N36  1  0.026  0.526  0.014  1.0
  N  N37  1  0.224  0.290  0.486  1.0
  N  N38  1  0.125  0.625  0.250  1.0
[/CIF]
.
The crystal structure described by Li24(NI2)5 crystallizes in the tetragonal I-42m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one N(1), one I(1), one I(3), and one I(4) atom. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one N(1), one I(2), one I(3), and one I(4) atom. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one N(1), one I(2), one I(4), and two equivalent I(3) atoms. In the fourth Li site, Li(4) is bonded in a distorted bent 120 degrees geometry to one N(1), one N(2), and one I(4) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Li(3), one Li(4), two equivalent Li(1), and two equivalent Li(2) atoms to form NLi6 octahedra that share corners with six equivalent I(4)Li6 pentagonal pyramids. In the second N site, N(2) is bonded in a square co-planar geometry to four equivalent Li(4) atoms. There are four inequivalent I sites. In the first I site, I(1) is bonded in a distorted square co-planar geometry to four equivalent Li(1) atoms. In the second I site, I(2) is bonded in a distorted hexagonal planar geometry to two equivalent Li(3) and four equivalent Li(2) atoms. In the third I site, I(3) is bonded in a 12-coordinate geometry to four equivalent Li(1), four equivalent Li(2), and four equivalent Li(3) atoms. In the fourth I site, I(4) is bonded to one Li(3), one Li(4), two equivalent Li(1), and two equivalent Li(2) atoms to form distorted ILi6 pentagonal pyramids that share corners with six equivalent N(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 9-57°. is represented by the CIF card [CIF]
data_Li24(I2N)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.408
_cell_length_b   9.408
_cell_length_c   11.577
_cell_angle_alpha   66.027
_cell_angle_beta   66.027
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   838.623
_cell_formula_units_Z   1
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  0.647  0.930  0.043  1.0
  Li  Li1  1  0.981  0.709  0.513  1.0
  Li  Li2  1  0.244  0.541  0.987  1.0
  Li  Li3  1  0.439  0.320  0.457  1.0
  Li  Li4  1  0.577  0.077  0.808  1.0
  Li  Li5  1  0.951  0.760  0.289  1.0
  Li  Li6  1  0.115  0.615  0.808  1.0
  Li  Li7  1  0.260  0.451  0.289  1.0
  Li  Li8  1  0.430  0.147  0.043  1.0
  Li  Li9  1  0.820  0.939  0.457  1.0
  Li  Li10  1  0.041  0.744  0.987  1.0
  Li  Li11  1  0.209  0.481  0.513  1.0
  Li  Li12  1  0.269  0.972  0.987  1.0
  Li  Li13  1  0.603  0.722  0.457  1.0
  Li  Li14  1  0.811  0.528  0.043  1.0
  Li  Li15  1  0.006  0.278  0.513  1.0
  Li  Li16  1  0.299  0.799  0.211  1.0
  Li  Li17  1  0.673  0.635  0.692  1.0
  Li  Li18  1  0.990  0.490  0.211  1.0
  Li  Li19  1  0.135  0.173  0.692  1.0
  Li  Li20  1  0.472  0.769  0.987  1.0
  Li  Li21  1  0.778  0.506  0.513  1.0
  Li  Li22  1  0.028  0.311  0.043  1.0
  Li  Li23  1  0.222  0.103  0.457  1.0
  I  I24  1  0.625  0.625  0.250  1.0
  I  I25  1  0.885  0.385  0.729  1.0
  I  I26  1  0.125  0.125  0.250  1.0
  I  I27  1  0.365  0.865  0.771  1.0
  I  I28  1  0.375  0.375  0.750  1.0
  I  I29  1  0.875  0.875  0.750  1.0
  I  I30  1  0.960  0.022  0.018  1.0
  I  I31  1  0.290  0.790  0.482  1.0
  I  I32  1  0.522  0.460  0.018  1.0
  I  I33  1  0.728  0.228  0.482  1.0
  N  N34  1  0.460  0.960  0.014  1.0
  N  N35  1  0.790  0.724  0.486  1.0
  N  N36  1  0.026  0.526  0.014  1.0
  N  N37  1  0.224  0.290  0.486  1.0
  N  N38  1  0.125  0.625  0.250  1.0
[/CIF]
.