The material described by PrSrScO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Sc(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Pr(1), and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Pr(1), and one Sc(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Pr(1), and one Sc(1) atom. is represented by the CIF card [CIF]
data_SrPrScO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.851
_cell_length_b   6.851
_cell_length_c   5.888
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   130.683
_symmetry_Int_Tables_number   1
_cell_volume   209.559
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.604  0.396  0.513  1.0
  Sr  Sr1  1  0.396  0.604  0.013  1.0
  Pr  Pr2  1  0.891  0.109  0.484  1.0
  Pr  Pr3  1  0.109  0.891  0.984  1.0
  Sc  Sc4  1  0.254  0.746  0.496  1.0
  Sc  Sc5  1  0.746  0.254  0.996  1.0
  O  O6  1  0.017  0.473  0.741  1.0
  O  O7  1  0.983  0.527  0.241  1.0
  O  O8  1  0.473  0.017  0.241  1.0
  O  O9  1  0.527  0.983  0.741  1.0
  O  O10  1  0.583  0.417  0.937  1.0
  O  O11  1  0.930  0.070  0.088  1.0
  O  O12  1  0.417  0.583  0.437  1.0
  O  O13  1  0.070  0.930  0.588  1.0
[/CIF]
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The material described by PrSrScO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Sc(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Pr(1), and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Pr(1), and one Sc(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Pr(1), and one Sc(1) atom. is represented by the CIF card [CIF]
data_SrPrScO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.851
_cell_length_b   6.851
_cell_length_c   5.888
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   130.683
_symmetry_Int_Tables_number   1
_cell_volume   209.559
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.604  0.396  0.513  1.0
  Sr  Sr1  1  0.396  0.604  0.013  1.0
  Pr  Pr2  1  0.891  0.109  0.484  1.0
  Pr  Pr3  1  0.109  0.891  0.984  1.0
  Sc  Sc4  1  0.254  0.746  0.496  1.0
  Sc  Sc5  1  0.746  0.254  0.996  1.0
  O  O6  1  0.017  0.473  0.741  1.0
  O  O7  1  0.983  0.527  0.241  1.0
  O  O8  1  0.473  0.017  0.241  1.0
  O  O9  1  0.527  0.983  0.741  1.0
  O  O10  1  0.583  0.417  0.937  1.0
  O  O11  1  0.930  0.070  0.088  1.0
  O  O12  1  0.417  0.583  0.437  1.0
  O  O13  1  0.070  0.930  0.588  1.0
[/CIF]
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