The material structure described by ErScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Er(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 41-44°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Er(1) and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded to two equivalent Er(1) and two equivalent Sc(1) atoms to form distorted corner-sharing OEr2Sc2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_ErScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.421
_cell_length_b   5.721
_cell_length_c   7.944
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   246.340
_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
  Er  Er0  1  0.018  0.437  0.250  1.0
  Er  Er1  1  0.982  0.563  0.750  1.0
  Er  Er2  1  0.518  0.063  0.750  1.0
  Er  Er3  1  0.482  0.937  0.250  1.0
  Sc  Sc4  1  0.000  0.000  0.000  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  0.500  0.500  0.500  1.0
  O  O8  1  0.314  0.189  0.069  1.0
  O  O9  1  0.686  0.811  0.931  1.0
  O  O10  1  0.814  0.311  0.931  1.0
  O  O11  1  0.686  0.811  0.569  1.0
  O  O12  1  0.186  0.689  0.069  1.0
  O  O13  1  0.314  0.189  0.431  1.0
  O  O14  1  0.186  0.689  0.431  1.0
  O  O15  1  0.814  0.311  0.569  1.0
  O  O16  1  0.632  0.560  0.250  1.0
  O  O17  1  0.368  0.440  0.750  1.0
  O  O18  1  0.132  0.940  0.750  1.0
  O  O19  1  0.868  0.060  0.250  1.0
[/CIF]
.
The material structure described by ErScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Er(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 41-44°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Er(1) and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded to two equivalent Er(1) and two equivalent Sc(1) atoms to form distorted corner-sharing OEr2Sc2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_ErScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.421
_cell_length_b   5.721
_cell_length_c   7.944
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   246.340
_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
  Er  Er0  1  0.018  0.437  0.250  1.0
  Er  Er1  1  0.982  0.563  0.750  1.0
  Er  Er2  1  0.518  0.063  0.750  1.0
  Er  Er3  1  0.482  0.937  0.250  1.0
  Sc  Sc4  1  0.000  0.000  0.000  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  0.500  0.500  0.500  1.0
  O  O8  1  0.314  0.189  0.069  1.0
  O  O9  1  0.686  0.811  0.931  1.0
  O  O10  1  0.814  0.311  0.931  1.0
  O  O11  1  0.686  0.811  0.569  1.0
  O  O12  1  0.186  0.689  0.069  1.0
  O  O13  1  0.314  0.189  0.431  1.0
  O  O14  1  0.186  0.689  0.431  1.0
  O  O15  1  0.814  0.311  0.569  1.0
  O  O16  1  0.632  0.560  0.250  1.0
  O  O17  1  0.368  0.440  0.750  1.0
  O  O18  1  0.132  0.940  0.750  1.0
  O  O19  1  0.868  0.060  0.250  1.0
[/CIF]
.