The material structure described by GdScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Gd(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 38-41°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Gd(1) and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded to two equivalent Gd(1) and two equivalent Sc(1) atoms to form distorted corner-sharing OGd2Sc2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_GdScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.490
_cell_length_b   5.757
_cell_length_c   7.963
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   251.667
_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
  Gd  Gd0  1  0.981  0.060  0.750  1.0
  Gd  Gd1  1  0.481  0.440  0.250  1.0
  Gd  Gd2  1  0.519  0.560  0.750  1.0
  Gd  Gd3  1  0.019  0.940  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  0.694  0.304  0.565  1.0
  O  O9  1  0.194  0.196  0.435  1.0
  O  O10  1  0.806  0.804  0.935  1.0
  O  O11  1  0.306  0.696  0.065  1.0
  O  O12  1  0.306  0.696  0.435  1.0
  O  O13  1  0.806  0.804  0.565  1.0
  O  O14  1  0.194  0.196  0.065  1.0
  O  O15  1  0.694  0.304  0.935  1.0
  O  O16  1  0.876  0.552  0.250  1.0
  O  O17  1  0.376  0.948  0.750  1.0
  O  O18  1  0.624  0.052  0.250  1.0
  O  O19  1  0.124  0.448  0.750  1.0
[/CIF]
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The material structure described by GdScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Gd(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 38-41°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Gd(1) and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded to two equivalent Gd(1) and two equivalent Sc(1) atoms to form distorted corner-sharing OGd2Sc2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_GdScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.490
_cell_length_b   5.757
_cell_length_c   7.963
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   251.667
_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
  Gd  Gd0  1  0.981  0.060  0.750  1.0
  Gd  Gd1  1  0.481  0.440  0.250  1.0
  Gd  Gd2  1  0.519  0.560  0.750  1.0
  Gd  Gd3  1  0.019  0.940  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  0.694  0.304  0.565  1.0
  O  O9  1  0.194  0.196  0.435  1.0
  O  O10  1  0.806  0.804  0.935  1.0
  O  O11  1  0.306  0.696  0.065  1.0
  O  O12  1  0.306  0.696  0.435  1.0
  O  O13  1  0.806  0.804  0.565  1.0
  O  O14  1  0.194  0.196  0.065  1.0
  O  O15  1  0.694  0.304  0.935  1.0
  O  O16  1  0.876  0.552  0.250  1.0
  O  O17  1  0.376  0.948  0.750  1.0
  O  O18  1  0.624  0.052  0.250  1.0
  O  O19  1  0.124  0.448  0.750  1.0
[/CIF]
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