The material structure described by Sm3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to four equivalent I(1) atoms to form a mixture of distorted edge and corner-sharing SmI4 cuboctahedra. In the second Sm site, Sm(2) is bonded in a square co-planar geometry to four equivalent I(1) atoms. I(1) is bonded to four equivalent Sm(2) and eight equivalent Sm(1) atoms to form a mixture of edge, face, and corner-sharing ISm12 cuboctahedra. is represented by the CIF card [CIF]
data_Sm3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.423
_cell_length_b   6.423
_cell_length_c   6.423
_cell_angle_alpha   135.493
_cell_angle_beta   135.493
_cell_angle_gamma   64.765
_symmetry_Int_Tables_number   1
_cell_volume   128.341
_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
  Sm  Sm0  1  0.750  0.250  0.500  1.0
  Sm  Sm1  1  0.250  0.750  0.500  1.0
  Sm  Sm2  1  0.500  0.500  0.000  1.0
  I  I3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Sm3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to four equivalent I(1) atoms to form a mixture of distorted edge and corner-sharing SmI4 cuboctahedra. In the second Sm site, Sm(2) is bonded in a square co-planar geometry to four equivalent I(1) atoms. I(1) is bonded to four equivalent Sm(2) and eight equivalent Sm(1) atoms to form a mixture of edge, face, and corner-sharing ISm12 cuboctahedra. is represented by the CIF card [CIF]
data_Sm3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.423
_cell_length_b   6.423
_cell_length_c   6.423
_cell_angle_alpha   135.493
_cell_angle_beta   135.493
_cell_angle_gamma   64.765
_symmetry_Int_Tables_number   1
_cell_volume   128.341
_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
  Sm  Sm0  1  0.750  0.250  0.500  1.0
  Sm  Sm1  1  0.250  0.750  0.500  1.0
  Sm  Sm2  1  0.500  0.500  0.000  1.0
  I  I3  1  0.000  0.000  0.000  1.0
[/CIF]
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