The material structure described by Cd3AsI3 crystallizes in the monoclinic Pm space group. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one As(1), one I(3), and two equivalent I(2) atoms to form CdAsI3 tetrahedra that share corners with two equivalent Cd(1)AsI3 tetrahedra, corners with two equivalent Cd(3)AsI3 tetrahedra, and corners with four equivalent Cd(2)As2I2 tetrahedra. In the second Cd site, Cd(2) is bonded to two equivalent As(1), one I(1), and one I(2) atom to form CdAs2I2 tetrahedra that share corners with two equivalent Cd(2)As2I2 tetrahedra, corners with four equivalent Cd(1)AsI3 tetrahedra, and corners with four equivalent Cd(3)AsI3 tetrahedra. In the third Cd site, Cd(3) is bonded to one As(1), one I(3), and two equivalent I(1) atoms to form CdAsI3 tetrahedra that share corners with two equivalent Cd(1)AsI3 tetrahedra, corners with two equivalent Cd(3)AsI3 tetrahedra, and corners with four equivalent Cd(2)As2I2 tetrahedra. As(1) is bonded to one Cd(1), one Cd(3), and two equivalent Cd(2) atoms to form corner-sharing AsCd4 tetrahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a trigonal non-coplanar geometry to one Cd(2) and two equivalent Cd(3) atoms. In the second I site, I(2) is bonded in a trigonal non-coplanar geometry to one Cd(2) and two equivalent Cd(1) atoms. In the third I site, I(3) is bonded in a water-like geometry to one Cd(1) and one Cd(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cd3AsI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.558
_cell_length_b   9.083
_cell_length_c   7.476
_cell_angle_alpha   89.388
_cell_angle_beta   90.000
_cell_angle_gamma   120.118
_symmetry_Int_Tables_number   1
_cell_volume   267.656
_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
  Cd  Cd0  1  0.356  0.856  0.604  1.0
  Cd  Cd1  1  0.696  0.696  0.044  1.0
  Cd  Cd2  1  0.620  0.120  0.070  1.0
  As  As3  1  0.317  0.817  0.946  1.0
  I  I4  1  0.327  0.327  0.940  1.0
  I  I5  1  0.668  0.668  0.446  1.0
  I  I6  1  0.683  0.183  0.442  1.0
[/CIF]
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The material structure described by Cd3AsI3 crystallizes in the monoclinic Pm space group. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one As(1), one I(3), and two equivalent I(2) atoms to form CdAsI3 tetrahedra that share corners with two equivalent Cd(1)AsI3 tetrahedra, corners with two equivalent Cd(3)AsI3 tetrahedra, and corners with four equivalent Cd(2)As2I2 tetrahedra. In the second Cd site, Cd(2) is bonded to two equivalent As(1), one I(1), and one I(2) atom to form CdAs2I2 tetrahedra that share corners with two equivalent Cd(2)As2I2 tetrahedra, corners with four equivalent Cd(1)AsI3 tetrahedra, and corners with four equivalent Cd(3)AsI3 tetrahedra. In the third Cd site, Cd(3) is bonded to one As(1), one I(3), and two equivalent I(1) atoms to form CdAsI3 tetrahedra that share corners with two equivalent Cd(1)AsI3 tetrahedra, corners with two equivalent Cd(3)AsI3 tetrahedra, and corners with four equivalent Cd(2)As2I2 tetrahedra. As(1) is bonded to one Cd(1), one Cd(3), and two equivalent Cd(2) atoms to form corner-sharing AsCd4 tetrahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a trigonal non-coplanar geometry to one Cd(2) and two equivalent Cd(3) atoms. In the second I site, I(2) is bonded in a trigonal non-coplanar geometry to one Cd(2) and two equivalent Cd(1) atoms. In the third I site, I(3) is bonded in a water-like geometry to one Cd(1) and one Cd(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cd3AsI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.558
_cell_length_b   9.083
_cell_length_c   7.476
_cell_angle_alpha   89.388
_cell_angle_beta   90.000
_cell_angle_gamma   120.118
_symmetry_Int_Tables_number   1
_cell_volume   267.656
_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
  Cd  Cd0  1  0.356  0.856  0.604  1.0
  Cd  Cd1  1  0.696  0.696  0.044  1.0
  Cd  Cd2  1  0.620  0.120  0.070  1.0
  As  As3  1  0.317  0.817  0.946  1.0
  I  I4  1  0.327  0.327  0.940  1.0
  I  I5  1  0.668  0.668  0.446  1.0
  I  I6  1  0.683  0.183  0.442  1.0
[/CIF]
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