The crystal structure described by TbScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tb(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 39-42°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Tb(1) and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded to two equivalent Tb(1) and two equivalent Sc(1) atoms to form distorted corner-sharing OTb2Sc2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_TbScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.440
_cell_length_b   5.730
_cell_length_c   7.932
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   247.244
_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
  Tb  Tb0  1  0.980  0.062  0.750  1.0
  Tb  Tb1  1  0.480  0.438  0.250  1.0
  Tb  Tb2  1  0.520  0.562  0.750  1.0
  Tb  Tb3  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  0.692  0.305  0.567  1.0
  O  O9  1  0.192  0.195  0.433  1.0
  O  O10  1  0.808  0.805  0.933  1.0
  O  O11  1  0.308  0.695  0.067  1.0
  O  O12  1  0.308  0.695  0.433  1.0
  O  O13  1  0.808  0.805  0.567  1.0
  O  O14  1  0.192  0.195  0.067  1.0
  O  O15  1  0.692  0.305  0.933  1.0
  O  O16  1  0.871  0.555  0.250  1.0
  O  O17  1  0.371  0.945  0.750  1.0
  O  O18  1  0.629  0.055  0.250  1.0
  O  O19  1  0.129  0.445  0.750  1.0
[/CIF]
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The crystal structure described by TbScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Tb(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 39-42°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Tb(1) and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded to two equivalent Tb(1) and two equivalent Sc(1) atoms to form distorted corner-sharing OTb2Sc2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_TbScO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.440
_cell_length_b   5.730
_cell_length_c   7.932
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   247.244
_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
  Tb  Tb0  1  0.980  0.062  0.750  1.0
  Tb  Tb1  1  0.480  0.438  0.250  1.0
  Tb  Tb2  1  0.520  0.562  0.750  1.0
  Tb  Tb3  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  0.692  0.305  0.567  1.0
  O  O9  1  0.192  0.195  0.433  1.0
  O  O10  1  0.808  0.805  0.933  1.0
  O  O11  1  0.308  0.695  0.067  1.0
  O  O12  1  0.308  0.695  0.433  1.0
  O  O13  1  0.808  0.805  0.567  1.0
  O  O14  1  0.192  0.195  0.067  1.0
  O  O15  1  0.692  0.305  0.933  1.0
  O  O16  1  0.871  0.555  0.250  1.0
  O  O17  1  0.371  0.945  0.750  1.0
  O  O18  1  0.629  0.055  0.250  1.0
  O  O19  1  0.129  0.445  0.750  1.0
[/CIF]
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