The material structure described by SmScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sm(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 41-42°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Sm(1) and two equivalent Sc(1) atoms. In the second S site, S(2) is bonded to two equivalent Sm(1) and two equivalent Sc(1) atoms to form distorted corner-sharing SSm2Sc2 trigonal pyramids. is represented by the CIF file [CIF]
data_SmScS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.457
_cell_length_b   7.108
_cell_length_c   9.553
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   438.452
_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
  Sm  Sm0  1  0.538  0.401  0.750  1.0
  Sm  Sm1  1  0.462  0.599  0.250  1.0
  Sm  Sm2  1  0.038  0.099  0.250  1.0
  Sm  Sm3  1  0.962  0.901  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  0.823  0.186  0.566  1.0
  S  S9  1  0.177  0.814  0.066  1.0
  S  S10  1  0.323  0.314  0.066  1.0
  S  S11  1  0.677  0.686  0.566  1.0
  S  S12  1  0.823  0.186  0.934  1.0
  S  S13  1  0.177  0.814  0.434  1.0
  S  S14  1  0.323  0.314  0.434  1.0
  S  S15  1  0.677  0.686  0.934  1.0
  S  S16  1  0.865  0.459  0.250  1.0
  S  S17  1  0.135  0.541  0.750  1.0
  S  S18  1  0.365  0.041  0.750  1.0
  S  S19  1  0.635  0.959  0.250  1.0
[/CIF]
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The material structure described by SmScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sm(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 41-42°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Sm(1) and two equivalent Sc(1) atoms. In the second S site, S(2) is bonded to two equivalent Sm(1) and two equivalent Sc(1) atoms to form distorted corner-sharing SSm2Sc2 trigonal pyramids. is represented by the CIF file [CIF]
data_SmScS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.457
_cell_length_b   7.108
_cell_length_c   9.553
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   438.452
_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
  Sm  Sm0  1  0.538  0.401  0.750  1.0
  Sm  Sm1  1  0.462  0.599  0.250  1.0
  Sm  Sm2  1  0.038  0.099  0.250  1.0
  Sm  Sm3  1  0.962  0.901  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  0.823  0.186  0.566  1.0
  S  S9  1  0.177  0.814  0.066  1.0
  S  S10  1  0.323  0.314  0.066  1.0
  S  S11  1  0.677  0.686  0.566  1.0
  S  S12  1  0.823  0.186  0.934  1.0
  S  S13  1  0.177  0.814  0.434  1.0
  S  S14  1  0.323  0.314  0.434  1.0
  S  S15  1  0.677  0.686  0.934  1.0
  S  S16  1  0.865  0.459  0.250  1.0
  S  S17  1  0.135  0.541  0.750  1.0
  S  S18  1  0.365  0.041  0.750  1.0
  S  S19  1  0.635  0.959  0.250  1.0
[/CIF]
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