The material structure described by DyScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Dy(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Sc(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 40-43°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Dy(1) and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded to two equivalent Dy(1) and two equivalent Sc(1) atoms to form distorted corner-sharing ODy2Sc2 trigonal pyramids. is represented by the CIF card [CIF]
data_DyScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   5.748
_cell_length_c   7.988
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   250.406
_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  0.980  0.062  0.750  1.0
  Dy  Dy1  1  0.480  0.438  0.250  1.0
  Dy  Dy2  1  0.520  0.562  0.750  1.0
  Dy  Dy3  1  0.020  0.938  0.250  1.0
  Sc  Sc4  1  0.000  0.500  0.500  1.0
  Sc  Sc5  1  0.500  0.000  0.500  1.0
  Sc  Sc6  1  0.500  0.000  0.000  1.0
  Sc  Sc7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.691  0.306  0.568  1.0
  O  O9  1  0.191  0.194  0.432  1.0
  O  O10  1  0.809  0.806  0.932  1.0
  O  O11  1  0.309  0.694  0.068  1.0
  O  O12  1  0.309  0.694  0.432  1.0
  O  O13  1  0.809  0.806  0.568  1.0
  O  O14  1  0.191  0.194  0.068  1.0
  O  O15  1  0.691  0.306  0.932  1.0
  O  O16  1  0.869  0.557  0.250  1.0
  O  O17  1  0.369  0.943  0.750  1.0
  O  O18  1  0.631  0.057  0.250  1.0
  O  O19  1  0.131  0.443  0.750  1.0
[/CIF]
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The material structure described by DyScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Dy(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Sc(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 40-43°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Dy(1) and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded to two equivalent Dy(1) and two equivalent Sc(1) atoms to form distorted corner-sharing ODy2Sc2 trigonal pyramids. is represented by the CIF card [CIF]
data_DyScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   5.748
_cell_length_c   7.988
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   250.406
_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  0.980  0.062  0.750  1.0
  Dy  Dy1  1  0.480  0.438  0.250  1.0
  Dy  Dy2  1  0.520  0.562  0.750  1.0
  Dy  Dy3  1  0.020  0.938  0.250  1.0
  Sc  Sc4  1  0.000  0.500  0.500  1.0
  Sc  Sc5  1  0.500  0.000  0.500  1.0
  Sc  Sc6  1  0.500  0.000  0.000  1.0
  Sc  Sc7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.691  0.306  0.568  1.0
  O  O9  1  0.191  0.194  0.432  1.0
  O  O10  1  0.809  0.806  0.932  1.0
  O  O11  1  0.309  0.694  0.068  1.0
  O  O12  1  0.309  0.694  0.432  1.0
  O  O13  1  0.809  0.806  0.568  1.0
  O  O14  1  0.191  0.194  0.068  1.0
  O  O15  1  0.691  0.306  0.932  1.0
  O  O16  1  0.869  0.557  0.250  1.0
  O  O17  1  0.369  0.943  0.750  1.0
  O  O18  1  0.631  0.057  0.250  1.0
  O  O19  1  0.131  0.443  0.750  1.0
[/CIF]
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