The material described by Cd3AsCl3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one As(1), one Cl(2), and four equivalent Cl(1) atoms to form distorted CdAsCl5 octahedra that share corners with four equivalent Cd(2)As2Cl4 octahedra, corners with four equivalent Cd(1)AsCl5 octahedra, and edges with two equivalent Cd(2)As2Cl4 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the second Cd site, Cd(2) is bonded to two equivalent As(1), two equivalent Cl(1), and two equivalent Cl(2) atoms to form distorted CdAs2Cl4 octahedra that share corners with four equivalent Cd(1)AsCl5 octahedra, edges with two equivalent Cd(2)As2Cl4 octahedra, and edges with two equivalent Cd(1)AsCl5 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the third Cd site, Cd(3) is bonded in a rectangular see-saw-like geometry to one As(1), one Cl(2), and two equivalent Cl(1) atoms. 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 two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Cd(2), one Cd(3), and two equivalent Cd(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted bent 120 degrees geometry to one Cd(1), one Cd(3), and two equivalent Cd(2) atoms. is represented by the CIF card [CIF]
data_Cd3AsCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.119
_cell_length_b   8.132
_cell_length_c   13.294
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   769.573
_cell_formula_units_Z   4
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  0.506  0.750  0.761  1.0
  Cd  Cd1  1  0.006  0.250  0.739  1.0
  Cd  Cd2  1  0.494  0.250  0.239  1.0
  Cd  Cd3  1  0.994  0.750  0.261  1.0
  Cd  Cd4  1  0.500  0.500  0.500  1.0
  Cd  Cd5  1  0.000  0.500  0.000  1.0
  Cd  Cd6  1  0.500  0.000  0.500  1.0
  Cd  Cd7  1  0.000  0.000  0.000  1.0
  Cd  Cd8  1  0.001  0.750  0.588  1.0
  Cd  Cd9  1  0.501  0.250  0.912  1.0
  Cd  Cd10  1  0.999  0.250  0.412  1.0
  Cd  Cd11  1  0.499  0.750  0.088  1.0
  As  As12  1  0.854  0.750  0.084  1.0
  As  As13  1  0.354  0.250  0.416  1.0
  As  As14  1  0.146  0.250  0.916  1.0
  As  As15  1  0.646  0.750  0.584  1.0
  Cl  Cl16  1  0.802  0.020  0.332  1.0
  Cl  Cl17  1  0.302  0.980  0.168  1.0
  Cl  Cl18  1  0.198  0.520  0.668  1.0
  Cl  Cl19  1  0.698  0.480  0.832  1.0
  Cl  Cl20  1  0.198  0.980  0.668  1.0
  Cl  Cl21  1  0.698  0.020  0.832  1.0
  Cl  Cl22  1  0.802  0.480  0.332  1.0
  Cl  Cl23  1  0.302  0.520  0.168  1.0
  Cl  Cl24  1  0.305  0.750  0.918  1.0
  Cl  Cl25  1  0.805  0.250  0.582  1.0
  Cl  Cl26  1  0.695  0.250  0.082  1.0
  Cl  Cl27  1  0.195  0.750  0.418  1.0
[/CIF]
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The material described by Cd3AsCl3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one As(1), one Cl(2), and four equivalent Cl(1) atoms to form distorted CdAsCl5 octahedra that share corners with four equivalent Cd(2)As2Cl4 octahedra, corners with four equivalent Cd(1)AsCl5 octahedra, and edges with two equivalent Cd(2)As2Cl4 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the second Cd site, Cd(2) is bonded to two equivalent As(1), two equivalent Cl(1), and two equivalent Cl(2) atoms to form distorted CdAs2Cl4 octahedra that share corners with four equivalent Cd(1)AsCl5 octahedra, edges with two equivalent Cd(2)As2Cl4 octahedra, and edges with two equivalent Cd(1)AsCl5 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the third Cd site, Cd(3) is bonded in a rectangular see-saw-like geometry to one As(1), one Cl(2), and two equivalent Cl(1) atoms. 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 two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Cd(2), one Cd(3), and two equivalent Cd(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted bent 120 degrees geometry to one Cd(1), one Cd(3), and two equivalent Cd(2) atoms. is represented by the CIF card [CIF]
data_Cd3AsCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.119
_cell_length_b   8.132
_cell_length_c   13.294
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   769.573
_cell_formula_units_Z   4
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  0.506  0.750  0.761  1.0
  Cd  Cd1  1  0.006  0.250  0.739  1.0
  Cd  Cd2  1  0.494  0.250  0.239  1.0
  Cd  Cd3  1  0.994  0.750  0.261  1.0
  Cd  Cd4  1  0.500  0.500  0.500  1.0
  Cd  Cd5  1  0.000  0.500  0.000  1.0
  Cd  Cd6  1  0.500  0.000  0.500  1.0
  Cd  Cd7  1  0.000  0.000  0.000  1.0
  Cd  Cd8  1  0.001  0.750  0.588  1.0
  Cd  Cd9  1  0.501  0.250  0.912  1.0
  Cd  Cd10  1  0.999  0.250  0.412  1.0
  Cd  Cd11  1  0.499  0.750  0.088  1.0
  As  As12  1  0.854  0.750  0.084  1.0
  As  As13  1  0.354  0.250  0.416  1.0
  As  As14  1  0.146  0.250  0.916  1.0
  As  As15  1  0.646  0.750  0.584  1.0
  Cl  Cl16  1  0.802  0.020  0.332  1.0
  Cl  Cl17  1  0.302  0.980  0.168  1.0
  Cl  Cl18  1  0.198  0.520  0.668  1.0
  Cl  Cl19  1  0.698  0.480  0.832  1.0
  Cl  Cl20  1  0.198  0.980  0.668  1.0
  Cl  Cl21  1  0.698  0.020  0.832  1.0
  Cl  Cl22  1  0.802  0.480  0.332  1.0
  Cl  Cl23  1  0.302  0.520  0.168  1.0
  Cl  Cl24  1  0.305  0.750  0.918  1.0
  Cl  Cl25  1  0.805  0.250  0.582  1.0
  Cl  Cl26  1  0.695  0.250  0.082  1.0
  Cl  Cl27  1  0.195  0.750  0.418  1.0
[/CIF]
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