The material described by NaCdAsS3 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing NaS6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. Cd(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), and four equivalent S(3) atoms. As(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), one Cd(1), and one As(1) atom. In the second S site, S(2) is bonded to three equivalent Na(1), one Cd(1), and one As(1) atom to form distorted SNa3CdAs square pyramids that share corners with two equivalent S(3)NaCd4As octahedra, corners with two equivalent S(2)Na3CdAs square pyramids, edges with three equivalent S(3)NaCd4As octahedra, and edges with two equivalent S(2)Na3CdAs square pyramids. The corner-sharing octahedral tilt angles range from 14-83°. In the third S site, S(3) is bonded to one Na(1), four equivalent Cd(1), and one As(1) atom to form distorted SNaCd4As octahedra that share corners with four equivalent S(3)NaCd4As octahedra, corners with two equivalent S(2)Na3CdAs square pyramids, edges with four equivalent S(3)NaCd4As octahedra, and edges with three equivalent S(2)Na3CdAs square pyramids. The corner-sharing octahedral tilt angles are 13°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCdAsS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.734
_cell_length_b   5.767
_cell_length_c   8.111
_cell_angle_alpha   45.914
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   562.228
_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
  Na  Na0  1  0.926  0.799  0.734  1.0
  Na  Na1  1  0.574  0.799  0.234  1.0
  Na  Na2  1  0.074  0.201  0.266  1.0
  Na  Na3  1  0.426  0.201  0.766  1.0
  Cd  Cd4  1  0.749  0.244  0.754  1.0
  Cd  Cd5  1  0.751  0.244  0.254  1.0
  Cd  Cd6  1  0.251  0.756  0.246  1.0
  Cd  Cd7  1  0.249  0.756  0.746  1.0
  As  As8  1  0.601  0.718  0.770  1.0
  As  As9  1  0.899  0.718  0.270  1.0
  As  As10  1  0.399  0.282  0.230  1.0
  As  As11  1  0.101  0.282  0.730  1.0
  S  S12  1  0.900  0.372  0.660  1.0
  S  S13  1  0.600  0.372  0.160  1.0
  S  S14  1  0.100  0.628  0.340  1.0
  S  S15  1  0.400  0.628  0.840  1.0
  S  S16  1  0.598  0.364  0.728  1.0
  S  S17  1  0.902  0.364  0.228  1.0
  S  S18  1  0.402  0.636  0.272  1.0
  S  S19  1  0.098  0.636  0.772  1.0
  S  S20  1  0.764  0.821  0.214  1.0
  S  S21  1  0.736  0.821  0.714  1.0
  S  S22  1  0.236  0.179  0.786  1.0
  S  S23  1  0.264  0.179  0.286  1.0
[/CIF]
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The material described by NaCdAsS3 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing NaS6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. Cd(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), and four equivalent S(3) atoms. As(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Na(1), one Cd(1), and one As(1) atom. In the second S site, S(2) is bonded to three equivalent Na(1), one Cd(1), and one As(1) atom to form distorted SNa3CdAs square pyramids that share corners with two equivalent S(3)NaCd4As octahedra, corners with two equivalent S(2)Na3CdAs square pyramids, edges with three equivalent S(3)NaCd4As octahedra, and edges with two equivalent S(2)Na3CdAs square pyramids. The corner-sharing octahedral tilt angles range from 14-83°. In the third S site, S(3) is bonded to one Na(1), four equivalent Cd(1), and one As(1) atom to form distorted SNaCd4As octahedra that share corners with four equivalent S(3)NaCd4As octahedra, corners with two equivalent S(2)Na3CdAs square pyramids, edges with four equivalent S(3)NaCd4As octahedra, and edges with three equivalent S(2)Na3CdAs square pyramids. The corner-sharing octahedral tilt angles are 13°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCdAsS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.734
_cell_length_b   5.767
_cell_length_c   8.111
_cell_angle_alpha   45.914
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   562.228
_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
  Na  Na0  1  0.926  0.799  0.734  1.0
  Na  Na1  1  0.574  0.799  0.234  1.0
  Na  Na2  1  0.074  0.201  0.266  1.0
  Na  Na3  1  0.426  0.201  0.766  1.0
  Cd  Cd4  1  0.749  0.244  0.754  1.0
  Cd  Cd5  1  0.751  0.244  0.254  1.0
  Cd  Cd6  1  0.251  0.756  0.246  1.0
  Cd  Cd7  1  0.249  0.756  0.746  1.0
  As  As8  1  0.601  0.718  0.770  1.0
  As  As9  1  0.899  0.718  0.270  1.0
  As  As10  1  0.399  0.282  0.230  1.0
  As  As11  1  0.101  0.282  0.730  1.0
  S  S12  1  0.900  0.372  0.660  1.0
  S  S13  1  0.600  0.372  0.160  1.0
  S  S14  1  0.100  0.628  0.340  1.0
  S  S15  1  0.400  0.628  0.840  1.0
  S  S16  1  0.598  0.364  0.728  1.0
  S  S17  1  0.902  0.364  0.228  1.0
  S  S18  1  0.402  0.636  0.272  1.0
  S  S19  1  0.098  0.636  0.772  1.0
  S  S20  1  0.764  0.821  0.214  1.0
  S  S21  1  0.736  0.821  0.714  1.0
  S  S22  1  0.236  0.179  0.786  1.0
  S  S23  1  0.264  0.179  0.286  1.0
[/CIF]
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