The compound described by NdScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Sc(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Sc(1) atoms. In the second S site, S(2) is bonded to two equivalent Nd(1) and two equivalent Sc(1) atoms to form distorted corner-sharing SNd2Sc2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdScS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.505
_cell_length_b   7.159
_cell_length_c   9.582
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   446.282
_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
  Nd  Nd0  1  0.536  0.403  0.750  1.0
  Nd  Nd1  1  0.464  0.597  0.250  1.0
  Nd  Nd2  1  0.036  0.097  0.250  1.0
  Nd  Nd3  1  0.964  0.903  0.750  1.0
  Sc  Sc4  1  0.000  0.500  0.000  1.0
  Sc  Sc5  1  0.000  0.500  0.500  1.0
  Sc  Sc6  1  0.500  0.000  0.500  1.0
  Sc  Sc7  1  0.500  0.000  0.000  1.0
  S  S8  1  0.821  0.187  0.563  1.0
  S  S9  1  0.179  0.813  0.063  1.0
  S  S10  1  0.321  0.313  0.063  1.0
  S  S11  1  0.679  0.687  0.563  1.0
  S  S12  1  0.821  0.187  0.937  1.0
  S  S13  1  0.179  0.813  0.437  1.0
  S  S14  1  0.321  0.313  0.437  1.0
  S  S15  1  0.679  0.687  0.937  1.0
  S  S16  1  0.872  0.463  0.250  1.0
  S  S17  1  0.128  0.537  0.750  1.0
  S  S18  1  0.372  0.037  0.750  1.0
  S  S19  1  0.628  0.963  0.250  1.0
[/CIF]
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The compound described by NdScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Sc(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Sc(1) atoms. In the second S site, S(2) is bonded to two equivalent Nd(1) and two equivalent Sc(1) atoms to form distorted corner-sharing SNd2Sc2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdScS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.505
_cell_length_b   7.159
_cell_length_c   9.582
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   446.282
_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
  Nd  Nd0  1  0.536  0.403  0.750  1.0
  Nd  Nd1  1  0.464  0.597  0.250  1.0
  Nd  Nd2  1  0.036  0.097  0.250  1.0
  Nd  Nd3  1  0.964  0.903  0.750  1.0
  Sc  Sc4  1  0.000  0.500  0.000  1.0
  Sc  Sc5  1  0.000  0.500  0.500  1.0
  Sc  Sc6  1  0.500  0.000  0.500  1.0
  Sc  Sc7  1  0.500  0.000  0.000  1.0
  S  S8  1  0.821  0.187  0.563  1.0
  S  S9  1  0.179  0.813  0.063  1.0
  S  S10  1  0.321  0.313  0.063  1.0
  S  S11  1  0.679  0.687  0.563  1.0
  S  S12  1  0.821  0.187  0.937  1.0
  S  S13  1  0.179  0.813  0.437  1.0
  S  S14  1  0.321  0.313  0.437  1.0
  S  S15  1  0.679  0.687  0.937  1.0
  S  S16  1  0.872  0.463  0.250  1.0
  S  S17  1  0.128  0.537  0.750  1.0
  S  S18  1  0.372  0.037  0.750  1.0
  S  S19  1  0.628  0.963  0.250  1.0
[/CIF]
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