The material structure described by MgNb2(OI3)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent I(3) and four equivalent I(1) atoms to form edge-sharing MgI6 octahedra. Nb(1) is bonded in a distorted linear geometry to two equivalent O(1), one I(1), one I(3), and two equivalent I(2) atoms. O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one Nb(1) atom. In the second I site, I(2) is bonded in an L-shaped geometry to two equivalent Nb(1) atoms. In the third I site, I(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Nb(1) atom. is represented by the CIF file [CIF]
data_MgNb2(I3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.985
_cell_length_b   8.026
_cell_length_c   11.290
_cell_angle_alpha   88.044
_cell_angle_beta   79.853
_cell_angle_gamma   75.632
_symmetry_Int_Tables_number   1
_cell_volume   344.328
_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
  Mg  Mg0  1  0.987  0.500  0.500  1.0
  Nb  Nb1  1  0.921  0.045  0.187  1.0
  Nb  Nb2  1  0.153  0.955  0.813  1.0
  I  I3  1  0.636  0.384  0.324  1.0
  I  I4  1  0.893  0.245  0.966  1.0
  I  I5  1  0.108  0.158  0.607  1.0
  I  I6  1  0.105  0.755  0.034  1.0
  I  I7  1  0.345  0.616  0.676  1.0
  I  I8  1  0.873  0.842  0.393  1.0
  O  O9  1  0.629  0.935  0.810  1.0
  O  O10  1  0.374  0.065  0.190  1.0
[/CIF]
.
The material structure described by MgNb2(OI3)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent I(3) and four equivalent I(1) atoms to form edge-sharing MgI6 octahedra. Nb(1) is bonded in a distorted linear geometry to two equivalent O(1), one I(1), one I(3), and two equivalent I(2) atoms. O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one Nb(1) atom. In the second I site, I(2) is bonded in an L-shaped geometry to two equivalent Nb(1) atoms. In the third I site, I(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Nb(1) atom. is represented by the CIF file [CIF]
data_MgNb2(I3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.985
_cell_length_b   8.026
_cell_length_c   11.290
_cell_angle_alpha   88.044
_cell_angle_beta   79.853
_cell_angle_gamma   75.632
_symmetry_Int_Tables_number   1
_cell_volume   344.328
_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
  Mg  Mg0  1  0.987  0.500  0.500  1.0
  Nb  Nb1  1  0.921  0.045  0.187  1.0
  Nb  Nb2  1  0.153  0.955  0.813  1.0
  I  I3  1  0.636  0.384  0.324  1.0
  I  I4  1  0.893  0.245  0.966  1.0
  I  I5  1  0.108  0.158  0.607  1.0
  I  I6  1  0.105  0.755  0.034  1.0
  I  I7  1  0.345  0.616  0.676  1.0
  I  I8  1  0.873  0.842  0.393  1.0
  O  O9  1  0.629  0.935  0.810  1.0
  O  O10  1  0.374  0.065  0.190  1.0
[/CIF]
.