The material described by Ba(NdS2)2 crystallizes in the tetragonal I-42d space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Nd(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. S(1) is bonded to two equivalent Ba(1) and four equivalent Nd(1) atoms to form a mixture of distorted corner, edge, and face-sharing SBa2Nd4 octahedra. The corner-sharing octahedral tilt angles range from 16-50°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(NdS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.679
_cell_length_b   7.679
_cell_length_c   7.679
_cell_angle_alpha   109.462
_cell_angle_beta   109.462
_cell_angle_gamma   109.490
_symmetry_Int_Tables_number   1
_cell_volume   348.509
_cell_formula_units_Z   2
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  0.750  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Nd  Nd2  1  0.625  0.254  0.129  1.0
  Nd  Nd3  1  0.504  0.375  0.629  1.0
  Nd  Nd4  1  0.125  0.496  0.871  1.0
  Nd  Nd5  1  0.746  0.875  0.371  1.0
  S  S6  1  0.733  0.143  0.745  1.0
  S  S7  1  0.013  0.267  0.410  1.0
  S  S8  1  0.393  0.483  0.245  1.0
  S  S9  1  0.853  0.607  0.090  1.0
  S  S10  1  0.517  0.763  0.910  1.0
  S  S11  1  0.857  0.603  0.590  1.0
  S  S12  1  0.397  0.987  0.255  1.0
  S  S13  1  0.237  0.147  0.755  1.0
[/CIF]
.
The material described by Ba(NdS2)2 crystallizes in the tetragonal I-42d space group. Ba(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. Nd(1) is bonded in a 8-coordinate geometry to eight equivalent S(1) atoms. S(1) is bonded to two equivalent Ba(1) and four equivalent Nd(1) atoms to form a mixture of distorted corner, edge, and face-sharing SBa2Nd4 octahedra. The corner-sharing octahedral tilt angles range from 16-50°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(NdS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.679
_cell_length_b   7.679
_cell_length_c   7.679
_cell_angle_alpha   109.462
_cell_angle_beta   109.462
_cell_angle_gamma   109.490
_symmetry_Int_Tables_number   1
_cell_volume   348.509
_cell_formula_units_Z   2
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  0.750  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Nd  Nd2  1  0.625  0.254  0.129  1.0
  Nd  Nd3  1  0.504  0.375  0.629  1.0
  Nd  Nd4  1  0.125  0.496  0.871  1.0
  Nd  Nd5  1  0.746  0.875  0.371  1.0
  S  S6  1  0.733  0.143  0.745  1.0
  S  S7  1  0.013  0.267  0.410  1.0
  S  S8  1  0.393  0.483  0.245  1.0
  S  S9  1  0.853  0.607  0.090  1.0
  S  S10  1  0.517  0.763  0.910  1.0
  S  S11  1  0.857  0.603  0.590  1.0
  S  S12  1  0.397  0.987  0.255  1.0
  S  S13  1  0.237  0.147  0.755  1.0
[/CIF]
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