The structure described by Ba(NdS2)2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one S(1), two equivalent S(3), and three equivalent S(4) atoms to form a mixture of corner and edge-sharing NdS6 octahedra. The corner-sharing octahedral tilt angles range from 49-66°. In the second Nd site, Nd(2) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing NdS6 octahedra. The corner-sharing octahedral tilt angles range from 49-66°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), one Nd(1), and two equivalent Nd(2) atoms to form a mixture of distorted corner and edge-sharing SBa2Nd3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ba(1) and three equivalent Nd(2) atoms to form a mixture of corner and edge-sharing SBa2Nd3 square pyramids. In the third S site, S(3) is bonded to two equivalent Ba(1), one Nd(2), and two equivalent Nd(1) atoms to form a mixture of distorted corner and edge-sharing SBa2Nd3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(1) and three equivalent Nd(1) atoms to form a mixture of distorted corner and edge-sharing SBa2Nd3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba(NdS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.199
_cell_length_b   12.411
_cell_length_c   14.942
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   778.673
_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  0.250  0.253  0.659  1.0
  Ba  Ba1  1  0.750  0.247  0.159  1.0
  Ba  Ba2  1  0.250  0.753  0.841  1.0
  Ba  Ba3  1  0.750  0.747  0.341  1.0
  Nd  Nd4  1  0.250  0.922  0.607  1.0
  Nd  Nd5  1  0.750  0.578  0.107  1.0
  Nd  Nd6  1  0.250  0.422  0.893  1.0
  Nd  Nd7  1  0.750  0.078  0.393  1.0
  Nd  Nd8  1  0.250  0.924  0.105  1.0
  Nd  Nd9  1  0.750  0.576  0.605  1.0
  Nd  Nd10  1  0.250  0.424  0.395  1.0
  Nd  Nd11  1  0.750  0.076  0.895  1.0
  S  S12  1  0.250  0.516  0.718  1.0
  S  S13  1  0.750  0.984  0.218  1.0
  S  S14  1  0.250  0.016  0.782  1.0
  S  S15  1  0.750  0.484  0.282  1.0
  S  S16  1  0.250  0.632  0.479  1.0
  S  S17  1  0.750  0.868  0.979  1.0
  S  S18  1  0.250  0.132  0.021  1.0
  S  S19  1  0.750  0.368  0.521  1.0
  S  S20  1  0.250  0.711  0.175  1.0
  S  S21  1  0.750  0.789  0.675  1.0
  S  S22  1  0.250  0.211  0.325  1.0
  S  S23  1  0.750  0.289  0.825  1.0
  S  S24  1  0.250  0.923  0.420  1.0
  S  S25  1  0.750  0.577  0.920  1.0
  S  S26  1  0.250  0.423  0.080  1.0
  S  S27  1  0.750  0.077  0.580  1.0
[/CIF]
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The structure described by Ba(NdS2)2 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one S(1), two equivalent S(3), and three equivalent S(4) atoms to form a mixture of corner and edge-sharing NdS6 octahedra. The corner-sharing octahedral tilt angles range from 49-66°. In the second Nd site, Nd(2) is bonded to one S(3), two equivalent S(1), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing NdS6 octahedra. The corner-sharing octahedral tilt angles range from 49-66°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), one Nd(1), and two equivalent Nd(2) atoms to form a mixture of distorted corner and edge-sharing SBa2Nd3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ba(1) and three equivalent Nd(2) atoms to form a mixture of corner and edge-sharing SBa2Nd3 square pyramids. In the third S site, S(3) is bonded to two equivalent Ba(1), one Nd(2), and two equivalent Nd(1) atoms to form a mixture of distorted corner and edge-sharing SBa2Nd3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(1) and three equivalent Nd(1) atoms to form a mixture of distorted corner and edge-sharing SBa2Nd3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba(NdS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.199
_cell_length_b   12.411
_cell_length_c   14.942
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   778.673
_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  0.250  0.253  0.659  1.0
  Ba  Ba1  1  0.750  0.247  0.159  1.0
  Ba  Ba2  1  0.250  0.753  0.841  1.0
  Ba  Ba3  1  0.750  0.747  0.341  1.0
  Nd  Nd4  1  0.250  0.922  0.607  1.0
  Nd  Nd5  1  0.750  0.578  0.107  1.0
  Nd  Nd6  1  0.250  0.422  0.893  1.0
  Nd  Nd7  1  0.750  0.078  0.393  1.0
  Nd  Nd8  1  0.250  0.924  0.105  1.0
  Nd  Nd9  1  0.750  0.576  0.605  1.0
  Nd  Nd10  1  0.250  0.424  0.395  1.0
  Nd  Nd11  1  0.750  0.076  0.895  1.0
  S  S12  1  0.250  0.516  0.718  1.0
  S  S13  1  0.750  0.984  0.218  1.0
  S  S14  1  0.250  0.016  0.782  1.0
  S  S15  1  0.750  0.484  0.282  1.0
  S  S16  1  0.250  0.632  0.479  1.0
  S  S17  1  0.750  0.868  0.979  1.0
  S  S18  1  0.250  0.132  0.021  1.0
  S  S19  1  0.750  0.368  0.521  1.0
  S  S20  1  0.250  0.711  0.175  1.0
  S  S21  1  0.750  0.789  0.675  1.0
  S  S22  1  0.250  0.211  0.325  1.0
  S  S23  1  0.750  0.289  0.825  1.0
  S  S24  1  0.250  0.923  0.420  1.0
  S  S25  1  0.750  0.577  0.920  1.0
  S  S26  1  0.250  0.423  0.080  1.0
  S  S27  1  0.750  0.077  0.580  1.0
[/CIF]
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