The crystal structure described by YScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Y(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Sc(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Y(1) and two equivalent Sc(1) atoms to form corner-sharing SY2Sc2 trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Y(1) and two equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_YScS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.387
_cell_length_b   7.009
_cell_length_c   9.529
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   426.596
_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
  Y  Y0  1  0.460  0.100  0.250  1.0
  Y  Y1  1  0.540  0.900  0.750  1.0
  Y  Y2  1  0.040  0.600  0.250  1.0
  Y  Y3  1  0.960  0.400  0.750  1.0
  Sc  Sc4  1  0.000  0.000  0.500  1.0
  Sc  Sc5  1  0.000  0.000  0.000  1.0
  Sc  Sc6  1  0.500  0.500  0.500  1.0
  Sc  Sc7  1  0.500  0.500  0.000  1.0
  S  S8  1  0.144  0.048  0.750  1.0
  S  S9  1  0.856  0.952  0.250  1.0
  S  S10  1  0.356  0.548  0.750  1.0
  S  S11  1  0.644  0.452  0.250  1.0
  S  S12  1  0.176  0.316  0.429  1.0
  S  S13  1  0.824  0.684  0.929  1.0
  S  S14  1  0.324  0.816  0.429  1.0
  S  S15  1  0.676  0.184  0.929  1.0
  S  S16  1  0.676  0.184  0.571  1.0
  S  S17  1  0.324  0.816  0.071  1.0
  S  S18  1  0.824  0.684  0.571  1.0
  S  S19  1  0.176  0.316  0.071  1.0
[/CIF]
.
The crystal structure described by YScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Y(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Sc(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Y(1) and two equivalent Sc(1) atoms to form corner-sharing SY2Sc2 trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Y(1) and two equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_YScS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.387
_cell_length_b   7.009
_cell_length_c   9.529
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   426.596
_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
  Y  Y0  1  0.460  0.100  0.250  1.0
  Y  Y1  1  0.540  0.900  0.750  1.0
  Y  Y2  1  0.040  0.600  0.250  1.0
  Y  Y3  1  0.960  0.400  0.750  1.0
  Sc  Sc4  1  0.000  0.000  0.500  1.0
  Sc  Sc5  1  0.000  0.000  0.000  1.0
  Sc  Sc6  1  0.500  0.500  0.500  1.0
  Sc  Sc7  1  0.500  0.500  0.000  1.0
  S  S8  1  0.144  0.048  0.750  1.0
  S  S9  1  0.856  0.952  0.250  1.0
  S  S10  1  0.356  0.548  0.750  1.0
  S  S11  1  0.644  0.452  0.250  1.0
  S  S12  1  0.176  0.316  0.429  1.0
  S  S13  1  0.824  0.684  0.929  1.0
  S  S14  1  0.324  0.816  0.429  1.0
  S  S15  1  0.676  0.184  0.929  1.0
  S  S16  1  0.676  0.184  0.571  1.0
  S  S17  1  0.324  0.816  0.071  1.0
  S  S18  1  0.824  0.684  0.571  1.0
  S  S19  1  0.176  0.316  0.071  1.0
[/CIF]
.