The crystal structure described by LaYbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. Yb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Yb(1) and two equivalent La(1) atoms to form distorted corner-sharing OLa2Yb2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Yb(1) and three equivalent La(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Yb(1) and three equivalent La(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaYbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.927
_cell_length_b   6.133
_cell_length_c   8.462
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   307.560
_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
  La  La0  1  0.512  0.945  0.482  1.0
  La  La1  1  0.488  0.055  0.982  1.0
  La  La2  1  0.988  0.445  0.482  1.0
  La  La3  1  0.012  0.555  0.982  1.0
  Yb  Yb4  1  0.999  0.994  0.740  1.0
  Yb  Yb5  1  0.001  0.006  0.240  1.0
  Yb  Yb6  1  0.501  0.494  0.740  1.0
  Yb  Yb7  1  0.499  0.506  0.240  1.0
  O  O8  1  0.362  0.579  0.492  1.0
  O  O9  1  0.638  0.421  0.992  1.0
  O  O10  1  0.138  0.079  0.492  1.0
  O  O11  1  0.862  0.921  0.992  1.0
  O  O12  1  0.303  0.795  0.825  1.0
  O  O13  1  0.697  0.205  0.325  1.0
  O  O14  1  0.197  0.295  0.825  1.0
  O  O15  1  0.803  0.705  0.325  1.0
  O  O16  1  0.835  0.661  0.685  1.0
  O  O17  1  0.165  0.339  0.185  1.0
  O  O18  1  0.665  0.161  0.685  1.0
  O  O19  1  0.335  0.839  0.185  1.0
[/CIF]
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The crystal structure described by LaYbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. Yb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Yb(1) and two equivalent La(1) atoms to form distorted corner-sharing OLa2Yb2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Yb(1) and three equivalent La(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Yb(1) and three equivalent La(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaYbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.927
_cell_length_b   6.133
_cell_length_c   8.462
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   307.560
_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
  La  La0  1  0.512  0.945  0.482  1.0
  La  La1  1  0.488  0.055  0.982  1.0
  La  La2  1  0.988  0.445  0.482  1.0
  La  La3  1  0.012  0.555  0.982  1.0
  Yb  Yb4  1  0.999  0.994  0.740  1.0
  Yb  Yb5  1  0.001  0.006  0.240  1.0
  Yb  Yb6  1  0.501  0.494  0.740  1.0
  Yb  Yb7  1  0.499  0.506  0.240  1.0
  O  O8  1  0.362  0.579  0.492  1.0
  O  O9  1  0.638  0.421  0.992  1.0
  O  O10  1  0.138  0.079  0.492  1.0
  O  O11  1  0.862  0.921  0.992  1.0
  O  O12  1  0.303  0.795  0.825  1.0
  O  O13  1  0.697  0.205  0.325  1.0
  O  O14  1  0.197  0.295  0.825  1.0
  O  O15  1  0.803  0.705  0.325  1.0
  O  O16  1  0.835  0.661  0.685  1.0
  O  O17  1  0.165  0.339  0.185  1.0
  O  O18  1  0.665  0.161  0.685  1.0
  O  O19  1  0.335  0.839  0.185  1.0
[/CIF]
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