The structure described by LaScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. La(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 range from 37-38°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent La(1) and two equivalent Sc(1) atoms. In the second S site, S(2) is bonded to two equivalent La(1) and two equivalent Sc(1) atoms to form distorted corner-sharing SLa2Sc2 trigonal pyramids. is represented by the CIF file [CIF]
data_LaScS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.581
_cell_length_b   7.217
_cell_length_c   9.649
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   458.303
_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
  La  La0  1  0.533  0.406  0.750  1.0
  La  La1  1  0.467  0.594  0.250  1.0
  La  La2  1  0.033  0.094  0.250  1.0
  La  La3  1  0.967  0.906  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  0.818  0.189  0.558  1.0
  S  S9  1  0.182  0.811  0.058  1.0
  S  S10  1  0.318  0.311  0.058  1.0
  S  S11  1  0.682  0.689  0.558  1.0
  S  S12  1  0.818  0.189  0.942  1.0
  S  S13  1  0.182  0.811  0.442  1.0
  S  S14  1  0.318  0.311  0.442  1.0
  S  S15  1  0.682  0.689  0.942  1.0
  S  S16  1  0.882  0.467  0.250  1.0
  S  S17  1  0.118  0.533  0.750  1.0
  S  S18  1  0.382  0.033  0.750  1.0
  S  S19  1  0.618  0.967  0.250  1.0
[/CIF]
.
The structure described by LaScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. La(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 range from 37-38°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent La(1) and two equivalent Sc(1) atoms. In the second S site, S(2) is bonded to two equivalent La(1) and two equivalent Sc(1) atoms to form distorted corner-sharing SLa2Sc2 trigonal pyramids. is represented by the CIF file [CIF]
data_LaScS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.581
_cell_length_b   7.217
_cell_length_c   9.649
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   458.303
_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
  La  La0  1  0.533  0.406  0.750  1.0
  La  La1  1  0.467  0.594  0.250  1.0
  La  La2  1  0.033  0.094  0.250  1.0
  La  La3  1  0.967  0.906  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  0.818  0.189  0.558  1.0
  S  S9  1  0.182  0.811  0.058  1.0
  S  S10  1  0.318  0.311  0.058  1.0
  S  S11  1  0.682  0.689  0.558  1.0
  S  S12  1  0.818  0.189  0.942  1.0
  S  S13  1  0.182  0.811  0.442  1.0
  S  S14  1  0.318  0.311  0.442  1.0
  S  S15  1  0.682  0.689  0.942  1.0
  S  S16  1  0.882  0.467  0.250  1.0
  S  S17  1  0.118  0.533  0.750  1.0
  S  S18  1  0.382  0.033  0.750  1.0
  S  S19  1  0.618  0.967  0.250  1.0
[/CIF]
.