The material described by NbI5 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one NbI5 cluster. Nb(1) is bonded to one I(1), one I(3), one I(4), one I(5), and two equivalent I(2) atoms to form edge-sharing NbI6 octahedra. There are five inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Nb(1) atom. In the second I site, I(2) is bonded in a water-like geometry to two equivalent Nb(1) atoms. In the third I site, I(3) is bonded in a single-bond geometry to one Nb(1) atom. In the fourth I site, I(4) is bonded in a single-bond geometry to one Nb(1) atom. In the fifth I site, I(5) is bonded in a single-bond geometry to one Nb(1) atom. is represented by the CIF card [CIF]
data_NbI5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.253
_cell_length_b   7.822
_cell_length_c   10.594
_cell_angle_alpha   109.304
_cell_angle_beta   91.202
_cell_angle_gamma   115.999
_symmetry_Int_Tables_number   1
_cell_volume   499.995
_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
  Nb  Nb0  1  0.104  0.221  0.223  1.0
  Nb  Nb1  1  0.896  0.779  0.777  1.0
  I  I2  1  0.876  0.384  0.152  1.0
  I  I3  1  0.762  0.816  0.044  1.0
  I  I4  1  0.312  0.011  0.251  1.0
  I  I5  1  0.688  0.989  0.749  1.0
  I  I6  1  0.238  0.184  0.956  1.0
  I  I7  1  0.124  0.616  0.848  1.0
  I  I8  1  0.449  0.582  0.332  1.0
  I  I9  1  0.926  0.185  0.436  1.0
  I  I10  1  0.551  0.418  0.668  1.0
  I  I11  1  0.074  0.815  0.564  1.0
[/CIF]
.
The material described by NbI5 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one NbI5 cluster. Nb(1) is bonded to one I(1), one I(3), one I(4), one I(5), and two equivalent I(2) atoms to form edge-sharing NbI6 octahedra. There are five inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Nb(1) atom. In the second I site, I(2) is bonded in a water-like geometry to two equivalent Nb(1) atoms. In the third I site, I(3) is bonded in a single-bond geometry to one Nb(1) atom. In the fourth I site, I(4) is bonded in a single-bond geometry to one Nb(1) atom. In the fifth I site, I(5) is bonded in a single-bond geometry to one Nb(1) atom. is represented by the CIF card [CIF]
data_NbI5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.253
_cell_length_b   7.822
_cell_length_c   10.594
_cell_angle_alpha   109.304
_cell_angle_beta   91.202
_cell_angle_gamma   115.999
_symmetry_Int_Tables_number   1
_cell_volume   499.995
_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
  Nb  Nb0  1  0.104  0.221  0.223  1.0
  Nb  Nb1  1  0.896  0.779  0.777  1.0
  I  I2  1  0.876  0.384  0.152  1.0
  I  I3  1  0.762  0.816  0.044  1.0
  I  I4  1  0.312  0.011  0.251  1.0
  I  I5  1  0.688  0.989  0.749  1.0
  I  I6  1  0.238  0.184  0.956  1.0
  I  I7  1  0.124  0.616  0.848  1.0
  I  I8  1  0.449  0.582  0.332  1.0
  I  I9  1  0.926  0.185  0.436  1.0
  I  I10  1  0.551  0.418  0.668  1.0
  I  I11  1  0.074  0.815  0.564  1.0
[/CIF]
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