The material described by DyScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Dy(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 44-45°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Dy(1) and two equivalent Sc(1) atoms. In the second S site, S(2) is bonded to two equivalent Dy(1) and two equivalent Sc(1) atoms to form corner-sharing SDy2Sc2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_DyScS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.376
_cell_length_b   7.003
_cell_length_c   9.527
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   425.383
_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
  Dy  Dy0  1  0.041  0.600  0.250  1.0
  Dy  Dy1  1  0.459  0.100  0.250  1.0
  Dy  Dy2  1  0.959  0.400  0.750  1.0
  Dy  Dy3  1  0.541  0.900  0.750  1.0
  Sc  Sc4  1  0.500  0.500  0.500  1.0
  Sc  Sc5  1  0.500  0.500  0.000  1.0
  Sc  Sc6  1  0.000  0.000  0.500  1.0
  Sc  Sc7  1  0.000  0.000  0.000  1.0
  S  S8  1  0.176  0.315  0.071  1.0
  S  S9  1  0.324  0.815  0.071  1.0
  S  S10  1  0.676  0.185  0.571  1.0
  S  S11  1  0.824  0.685  0.929  1.0
  S  S12  1  0.646  0.451  0.250  1.0
  S  S13  1  0.354  0.549  0.750  1.0
  S  S14  1  0.824  0.685  0.571  1.0
  S  S15  1  0.176  0.315  0.429  1.0
  S  S16  1  0.324  0.815  0.429  1.0
  S  S17  1  0.676  0.185  0.929  1.0
  S  S18  1  0.146  0.049  0.750  1.0
  S  S19  1  0.854  0.951  0.250  1.0
[/CIF]
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The material described by DyScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Dy(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 44-45°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Dy(1) and two equivalent Sc(1) atoms. In the second S site, S(2) is bonded to two equivalent Dy(1) and two equivalent Sc(1) atoms to form corner-sharing SDy2Sc2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_DyScS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.376
_cell_length_b   7.003
_cell_length_c   9.527
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   425.383
_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
  Dy  Dy0  1  0.041  0.600  0.250  1.0
  Dy  Dy1  1  0.459  0.100  0.250  1.0
  Dy  Dy2  1  0.959  0.400  0.750  1.0
  Dy  Dy3  1  0.541  0.900  0.750  1.0
  Sc  Sc4  1  0.500  0.500  0.500  1.0
  Sc  Sc5  1  0.500  0.500  0.000  1.0
  Sc  Sc6  1  0.000  0.000  0.500  1.0
  Sc  Sc7  1  0.000  0.000  0.000  1.0
  S  S8  1  0.176  0.315  0.071  1.0
  S  S9  1  0.324  0.815  0.071  1.0
  S  S10  1  0.676  0.185  0.571  1.0
  S  S11  1  0.824  0.685  0.929  1.0
  S  S12  1  0.646  0.451  0.250  1.0
  S  S13  1  0.354  0.549  0.750  1.0
  S  S14  1  0.824  0.685  0.571  1.0
  S  S15  1  0.176  0.315  0.429  1.0
  S  S16  1  0.324  0.815  0.429  1.0
  S  S17  1  0.676  0.185  0.929  1.0
  S  S18  1  0.146  0.049  0.750  1.0
  S  S19  1  0.854  0.951  0.250  1.0
[/CIF]
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