The compound described by Li6NI3 crystallizes in the monoclinic Cm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one N(1), one I(2), and two equivalent I(1) atoms. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one N(1), one I(2), and two equivalent I(1) atoms. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one N(1), one I(2), and two equivalent I(1) atoms. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to one N(1), one I(2), and two equivalent I(1) atoms. In the fifth Li site, Li(5) is bonded in a distorted single-bond geometry to one N(1), one I(2), and two equivalent I(1) atoms. N(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), and two equivalent Li(2) atoms to form NLi6 octahedra that share corners with six equivalent I(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 4-36°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), and two equivalent Li(2) atoms. In the second I site, I(2) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), and two equivalent Li(2) atoms to form ILi6 octahedra that share corners with six equivalent N(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 4-36°. is represented by the CIF file [CIF]
data_Li6I3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.719
_cell_length_b   6.719
_cell_length_c   6.688
_cell_angle_alpha   60.422
_cell_angle_beta   60.422
_cell_angle_gamma   90.931
_symmetry_Int_Tables_number   1
_cell_volume   214.435
_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  0.723  0.723  0.407  1.0
  Li  Li1  1  0.782  0.183  0.037  1.0
  Li  Li2  1  0.869  0.869  0.880  1.0
  Li  Li3  1  0.104  0.104  0.173  1.0
  Li  Li4  1  0.249  0.249  0.647  1.0
  Li  Li5  1  0.183  0.782  0.037  1.0
  I  I6  1  0.744  0.244  0.512  1.0
  I  I7  1  0.493  0.493  0.014  1.0
  I  I8  1  0.244  0.744  0.512  1.0
  N  N9  1  0.987  0.987  0.026  1.0
[/CIF]
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The compound described by Li6NI3 crystallizes in the monoclinic Cm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one N(1), one I(2), and two equivalent I(1) atoms. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one N(1), one I(2), and two equivalent I(1) atoms. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one N(1), one I(2), and two equivalent I(1) atoms. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to one N(1), one I(2), and two equivalent I(1) atoms. In the fifth Li site, Li(5) is bonded in a distorted single-bond geometry to one N(1), one I(2), and two equivalent I(1) atoms. N(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), and two equivalent Li(2) atoms to form NLi6 octahedra that share corners with six equivalent I(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 4-36°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), and two equivalent Li(2) atoms. In the second I site, I(2) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), and two equivalent Li(2) atoms to form ILi6 octahedra that share corners with six equivalent N(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 4-36°. is represented by the CIF file [CIF]
data_Li6I3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.719
_cell_length_b   6.719
_cell_length_c   6.688
_cell_angle_alpha   60.422
_cell_angle_beta   60.422
_cell_angle_gamma   90.931
_symmetry_Int_Tables_number   1
_cell_volume   214.435
_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  0.723  0.723  0.407  1.0
  Li  Li1  1  0.782  0.183  0.037  1.0
  Li  Li2  1  0.869  0.869  0.880  1.0
  Li  Li3  1  0.104  0.104  0.173  1.0
  Li  Li4  1  0.249  0.249  0.647  1.0
  Li  Li5  1  0.183  0.782  0.037  1.0
  I  I6  1  0.744  0.244  0.512  1.0
  I  I7  1  0.493  0.493  0.014  1.0
  I  I8  1  0.244  0.744  0.512  1.0
  N  N9  1  0.987  0.987  0.026  1.0
[/CIF]
.