The material described by Na3GdI6 crystallizes in the monoclinic C2 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form NaI6 octahedra that share corners with two equivalent Na(2)I6 octahedra, edges with two equivalent Na(2)I6 octahedra, edges with three equivalent Na(3)I6 octahedra, and edges with three equivalent Gd(1)I6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Na site, Na(2) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form NaI6 octahedra that share corners with two equivalent Na(1)I6 octahedra, corners with two equivalent Na(3)I6 octahedra, corners with two equivalent Gd(1)I6 octahedra, edges with two equivalent Na(1)I6 octahedra, edges with two equivalent Na(3)I6 octahedra, and edges with two equivalent Gd(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third Na site, Na(3) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form NaI6 octahedra that share corners with two equivalent Na(2)I6 octahedra, edges with two equivalent Na(2)I6 octahedra, edges with three equivalent Na(1)I6 octahedra, and edges with three equivalent Gd(1)I6 octahedra. The corner-sharing octahedral tilt angles are 5°. Gd(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form GdI6 octahedra that share corners with two equivalent Na(2)I6 octahedra, edges with two equivalent Na(2)I6 octahedra, edges with three equivalent Na(1)I6 octahedra, and edges with three equivalent Na(3)I6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent I sites. In the first I site, I(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one Na(3), and one Gd(1) atom. In the second I site, I(2) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one Na(3), and one Gd(1) atom. In the third I site, I(3) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one Na(3), and one Gd(1) atom. is represented by the CIF card [CIF]
data_Na3GdI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.823
_cell_length_b   7.837
_cell_length_c   7.838
_cell_angle_alpha   119.520
_cell_angle_beta   99.878
_cell_angle_gamma   99.878
_symmetry_Int_Tables_number   1
_cell_volume   393.136
_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
  Na  Na0  1  0.000  0.333  0.667  1.0
  Na  Na1  1  0.500  0.829  0.171  1.0
  Na  Na2  1  0.000  0.667  0.333  1.0
  Gd  Gd3  1  0.000  0.001  0.999  1.0
  I  I4  1  0.239  0.760  0.764  1.0
  I  I5  1  0.242  0.403  0.082  1.0
  I  I6  1  0.244  0.080  0.399  1.0
  I  I7  1  0.758  0.918  0.597  1.0
  I  I8  1  0.756  0.601  0.920  1.0
  I  I9  1  0.761  0.236  0.240  1.0
[/CIF]
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The material described by Na3GdI6 crystallizes in the monoclinic C2 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form NaI6 octahedra that share corners with two equivalent Na(2)I6 octahedra, edges with two equivalent Na(2)I6 octahedra, edges with three equivalent Na(3)I6 octahedra, and edges with three equivalent Gd(1)I6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Na site, Na(2) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form NaI6 octahedra that share corners with two equivalent Na(1)I6 octahedra, corners with two equivalent Na(3)I6 octahedra, corners with two equivalent Gd(1)I6 octahedra, edges with two equivalent Na(1)I6 octahedra, edges with two equivalent Na(3)I6 octahedra, and edges with two equivalent Gd(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third Na site, Na(3) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form NaI6 octahedra that share corners with two equivalent Na(2)I6 octahedra, edges with two equivalent Na(2)I6 octahedra, edges with three equivalent Na(1)I6 octahedra, and edges with three equivalent Gd(1)I6 octahedra. The corner-sharing octahedral tilt angles are 5°. Gd(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form GdI6 octahedra that share corners with two equivalent Na(2)I6 octahedra, edges with two equivalent Na(2)I6 octahedra, edges with three equivalent Na(1)I6 octahedra, and edges with three equivalent Na(3)I6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent I sites. In the first I site, I(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one Na(3), and one Gd(1) atom. In the second I site, I(2) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one Na(3), and one Gd(1) atom. In the third I site, I(3) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one Na(3), and one Gd(1) atom. is represented by the CIF card [CIF]
data_Na3GdI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.823
_cell_length_b   7.837
_cell_length_c   7.838
_cell_angle_alpha   119.520
_cell_angle_beta   99.878
_cell_angle_gamma   99.878
_symmetry_Int_Tables_number   1
_cell_volume   393.136
_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
  Na  Na0  1  0.000  0.333  0.667  1.0
  Na  Na1  1  0.500  0.829  0.171  1.0
  Na  Na2  1  0.000  0.667  0.333  1.0
  Gd  Gd3  1  0.000  0.001  0.999  1.0
  I  I4  1  0.239  0.760  0.764  1.0
  I  I5  1  0.242  0.403  0.082  1.0
  I  I6  1  0.244  0.080  0.399  1.0
  I  I7  1  0.758  0.918  0.597  1.0
  I  I8  1  0.756  0.601  0.920  1.0
  I  I9  1  0.761  0.236  0.240  1.0
[/CIF]
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