The structure described by BaNdCuS3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms. Nd(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. Cu(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form distorted corner-sharing CuS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Nd(1), and one Cu(1) atom. In the third S site, S(3) is bonded to three equivalent Ba(1), two equivalent Nd(1), and one Cu(1) atom to form distorted edge-sharing SBa3Nd2Cu octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNdCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.208
_cell_length_b   11.185
_cell_length_c   11.941
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   561.995
_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  0.686  0.006  1.0
  Ba  Ba1  1  0.750  0.186  0.494  1.0
  Ba  Ba2  1  0.250  0.314  0.994  1.0
  Ba  Ba3  1  0.250  0.814  0.506  1.0
  Nd  Nd4  1  0.750  0.009  0.814  1.0
  Nd  Nd5  1  0.750  0.509  0.686  1.0
  Nd  Nd6  1  0.250  0.991  0.186  1.0
  Nd  Nd7  1  0.250  0.491  0.314  1.0
  Cu  Cu8  1  0.250  0.248  0.710  1.0
  Cu  Cu9  1  0.250  0.748  0.790  1.0
  Cu  Cu10  1  0.750  0.752  0.290  1.0
  Cu  Cu11  1  0.750  0.252  0.210  1.0
  S  S12  1  0.750  0.273  0.799  1.0
  S  S13  1  0.750  0.773  0.701  1.0
  S  S14  1  0.250  0.727  0.201  1.0
  S  S15  1  0.250  0.227  0.299  1.0
  S  S16  1  0.750  0.107  0.064  1.0
  S  S17  1  0.750  0.607  0.436  1.0
  S  S18  1  0.250  0.893  0.936  1.0
  S  S19  1  0.250  0.393  0.564  1.0
  S  S20  1  0.250  0.049  0.652  1.0
  S  S21  1  0.250  0.549  0.848  1.0
  S  S22  1  0.750  0.951  0.348  1.0
  S  S23  1  0.750  0.451  0.152  1.0
[/CIF]
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The structure described by BaNdCuS3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms. Nd(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. Cu(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form distorted corner-sharing CuS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Nd(1), and one Cu(1) atom. In the third S site, S(3) is bonded to three equivalent Ba(1), two equivalent Nd(1), and one Cu(1) atom to form distorted edge-sharing SBa3Nd2Cu octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNdCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.208
_cell_length_b   11.185
_cell_length_c   11.941
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   561.995
_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  0.686  0.006  1.0
  Ba  Ba1  1  0.750  0.186  0.494  1.0
  Ba  Ba2  1  0.250  0.314  0.994  1.0
  Ba  Ba3  1  0.250  0.814  0.506  1.0
  Nd  Nd4  1  0.750  0.009  0.814  1.0
  Nd  Nd5  1  0.750  0.509  0.686  1.0
  Nd  Nd6  1  0.250  0.991  0.186  1.0
  Nd  Nd7  1  0.250  0.491  0.314  1.0
  Cu  Cu8  1  0.250  0.248  0.710  1.0
  Cu  Cu9  1  0.250  0.748  0.790  1.0
  Cu  Cu10  1  0.750  0.752  0.290  1.0
  Cu  Cu11  1  0.750  0.252  0.210  1.0
  S  S12  1  0.750  0.273  0.799  1.0
  S  S13  1  0.750  0.773  0.701  1.0
  S  S14  1  0.250  0.727  0.201  1.0
  S  S15  1  0.250  0.227  0.299  1.0
  S  S16  1  0.750  0.107  0.064  1.0
  S  S17  1  0.750  0.607  0.436  1.0
  S  S18  1  0.250  0.893  0.936  1.0
  S  S19  1  0.250  0.393  0.564  1.0
  S  S20  1  0.250  0.049  0.652  1.0
  S  S21  1  0.250  0.549  0.848  1.0
  S  S22  1  0.750  0.951  0.348  1.0
  S  S23  1  0.750  0.451  0.152  1.0
[/CIF]
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