The material described by NdScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Sc(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 34-36°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Sc(1) atoms to form distorted corner-sharing ONd2Sc2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_NdScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.580
_cell_length_b   5.810
_cell_length_c   8.030
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.340
_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
  Nd  Nd0  1  0.015  0.943  0.250  1.0
  Nd  Nd1  1  0.515  0.557  0.750  1.0
  Nd  Nd2  1  0.485  0.443  0.250  1.0
  Nd  Nd3  1  0.985  0.057  0.750  1.0
  Sc  Sc4  1  0.000  0.500  0.000  1.0
  Sc  Sc5  1  0.500  0.000  0.000  1.0
  Sc  Sc6  1  0.500  0.000  0.500  1.0
  Sc  Sc7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.890  0.541  0.250  1.0
  O  O9  1  0.390  0.959  0.750  1.0
  O  O10  1  0.610  0.041  0.250  1.0
  O  O11  1  0.110  0.459  0.750  1.0
  O  O12  1  0.698  0.301  0.942  1.0
  O  O13  1  0.198  0.199  0.058  1.0
  O  O14  1  0.802  0.801  0.558  1.0
  O  O15  1  0.302  0.699  0.442  1.0
  O  O16  1  0.302  0.699  0.058  1.0
  O  O17  1  0.802  0.801  0.942  1.0
  O  O18  1  0.198  0.199  0.442  1.0
  O  O19  1  0.698  0.301  0.558  1.0
[/CIF]
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The material described by NdScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Sc(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 34-36°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Sc(1) atoms to form distorted corner-sharing ONd2Sc2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_NdScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.580
_cell_length_b   5.810
_cell_length_c   8.030
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.340
_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
  Nd  Nd0  1  0.015  0.943  0.250  1.0
  Nd  Nd1  1  0.515  0.557  0.750  1.0
  Nd  Nd2  1  0.485  0.443  0.250  1.0
  Nd  Nd3  1  0.985  0.057  0.750  1.0
  Sc  Sc4  1  0.000  0.500  0.000  1.0
  Sc  Sc5  1  0.500  0.000  0.000  1.0
  Sc  Sc6  1  0.500  0.000  0.500  1.0
  Sc  Sc7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.890  0.541  0.250  1.0
  O  O9  1  0.390  0.959  0.750  1.0
  O  O10  1  0.610  0.041  0.250  1.0
  O  O11  1  0.110  0.459  0.750  1.0
  O  O12  1  0.698  0.301  0.942  1.0
  O  O13  1  0.198  0.199  0.058  1.0
  O  O14  1  0.802  0.801  0.558  1.0
  O  O15  1  0.302  0.699  0.442  1.0
  O  O16  1  0.302  0.699  0.058  1.0
  O  O17  1  0.802  0.801  0.942  1.0
  O  O18  1  0.198  0.199  0.442  1.0
  O  O19  1  0.698  0.301  0.558  1.0
[/CIF]
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