The material structure described by BaCdS2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded to three equivalent S(1) and four equivalent S(2) atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent Ba(1)S7 pentagonal bipyramids, corners with four equivalent Cd(1)S4 trigonal pyramids, edges with four equivalent Ba(1)S7 pentagonal bipyramids, edges with five equivalent Cd(1)S4 trigonal pyramids, and faces with two equivalent Ba(1)S7 pentagonal bipyramids. Cd(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CdS4 trigonal pyramids that share corners with four equivalent Ba(1)S7 pentagonal bipyramids, corners with four equivalent Cd(1)S4 trigonal pyramids, and edges with five equivalent Ba(1)S7 pentagonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ba(1) and two equivalent Cd(1) atoms to form distorted SBa3Cd2 square pyramids that share corners with eight equivalent S(2)Ba4Cd2 octahedra, edges with four equivalent S(2)Ba4Cd2 octahedra, and edges with four equivalent S(1)Ba3Cd2 square pyramids. The corner-sharing octahedral tilt angles range from 23-58°. In the second S site, S(2) is bonded to four equivalent Ba(1) and two equivalent Cd(1) atoms to form SBa4Cd2 octahedra that share corners with four equivalent S(2)Ba4Cd2 octahedra, corners with eight equivalent S(1)Ba3Cd2 square pyramids, edges with two equivalent S(2)Ba4Cd2 octahedra, edges with four equivalent S(1)Ba3Cd2 square pyramids, and faces with two equivalent S(2)Ba4Cd2 octahedra. The corner-sharing octahedral tilt angles are 58°. is represented by the CIF file [CIF]
data_BaCdS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.226
_cell_length_b   7.463
_cell_length_c   14.264
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   449.832
_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
  Ba  Ba0  1  0.750  0.155  0.640  1.0
  Ba  Ba1  1  0.250  0.845  0.360  1.0
  Ba  Ba2  1  0.750  0.655  0.860  1.0
  Ba  Ba3  1  0.250  0.345  0.140  1.0
  Cd  Cd4  1  0.750  0.327  0.381  1.0
  Cd  Cd5  1  0.750  0.827  0.119  1.0
  Cd  Cd6  1  0.250  0.673  0.619  1.0
  Cd  Cd7  1  0.250  0.173  0.881  1.0
  S  S8  1  0.750  0.264  0.970  1.0
  S  S9  1  0.250  0.736  0.030  1.0
  S  S10  1  0.750  0.764  0.530  1.0
  S  S11  1  0.250  0.236  0.470  1.0
  S  S12  1  0.250  0.423  0.738  1.0
  S  S13  1  0.750  0.077  0.238  1.0
  S  S14  1  0.250  0.923  0.762  1.0
  S  S15  1  0.750  0.577  0.262  1.0
[/CIF]
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The material structure described by BaCdS2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded to three equivalent S(1) and four equivalent S(2) atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent Ba(1)S7 pentagonal bipyramids, corners with four equivalent Cd(1)S4 trigonal pyramids, edges with four equivalent Ba(1)S7 pentagonal bipyramids, edges with five equivalent Cd(1)S4 trigonal pyramids, and faces with two equivalent Ba(1)S7 pentagonal bipyramids. Cd(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CdS4 trigonal pyramids that share corners with four equivalent Ba(1)S7 pentagonal bipyramids, corners with four equivalent Cd(1)S4 trigonal pyramids, and edges with five equivalent Ba(1)S7 pentagonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ba(1) and two equivalent Cd(1) atoms to form distorted SBa3Cd2 square pyramids that share corners with eight equivalent S(2)Ba4Cd2 octahedra, edges with four equivalent S(2)Ba4Cd2 octahedra, and edges with four equivalent S(1)Ba3Cd2 square pyramids. The corner-sharing octahedral tilt angles range from 23-58°. In the second S site, S(2) is bonded to four equivalent Ba(1) and two equivalent Cd(1) atoms to form SBa4Cd2 octahedra that share corners with four equivalent S(2)Ba4Cd2 octahedra, corners with eight equivalent S(1)Ba3Cd2 square pyramids, edges with two equivalent S(2)Ba4Cd2 octahedra, edges with four equivalent S(1)Ba3Cd2 square pyramids, and faces with two equivalent S(2)Ba4Cd2 octahedra. The corner-sharing octahedral tilt angles are 58°. is represented by the CIF file [CIF]
data_BaCdS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.226
_cell_length_b   7.463
_cell_length_c   14.264
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   449.832
_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
  Ba  Ba0  1  0.750  0.155  0.640  1.0
  Ba  Ba1  1  0.250  0.845  0.360  1.0
  Ba  Ba2  1  0.750  0.655  0.860  1.0
  Ba  Ba3  1  0.250  0.345  0.140  1.0
  Cd  Cd4  1  0.750  0.327  0.381  1.0
  Cd  Cd5  1  0.750  0.827  0.119  1.0
  Cd  Cd6  1  0.250  0.673  0.619  1.0
  Cd  Cd7  1  0.250  0.173  0.881  1.0
  S  S8  1  0.750  0.264  0.970  1.0
  S  S9  1  0.250  0.736  0.030  1.0
  S  S10  1  0.750  0.764  0.530  1.0
  S  S11  1  0.250  0.236  0.470  1.0
  S  S12  1  0.250  0.423  0.738  1.0
  S  S13  1  0.750  0.077  0.238  1.0
  S  S14  1  0.250  0.923  0.762  1.0
  S  S15  1  0.750  0.577  0.262  1.0
[/CIF]
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