The material structure described by LaYbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Yb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. There are two 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 corner-sharing OLa2Yb2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Yb(1) and three equivalent La(1) atoms. is represented by the CIF file [CIF]
data_LaYbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.871
_cell_length_b   6.099
_cell_length_c   8.543
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   305.878
_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  0.521  0.562  0.250  1.0
  La  La1  1  0.979  0.062  0.250  1.0
  La  La2  1  0.479  0.438  0.750  1.0
  La  La3  1  0.021  0.938  0.750  1.0
  Yb  Yb4  1  0.500  0.000  0.000  1.0
  Yb  Yb5  1  0.000  0.500  0.500  1.0
  Yb  Yb6  1  0.500  0.000  0.500  1.0
  Yb  Yb7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.359  0.927  0.250  1.0
  O  O9  1  0.141  0.427  0.250  1.0
  O  O10  1  0.641  0.073  0.750  1.0
  O  O11  1  0.859  0.573  0.750  1.0
  O  O12  1  0.811  0.810  0.076  1.0
  O  O13  1  0.689  0.310  0.424  1.0
  O  O14  1  0.189  0.190  0.576  1.0
  O  O15  1  0.311  0.690  0.924  1.0
  O  O16  1  0.189  0.190  0.924  1.0
  O  O17  1  0.311  0.690  0.576  1.0
  O  O18  1  0.811  0.810  0.424  1.0
  O  O19  1  0.689  0.310  0.076  1.0
[/CIF]
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The material structure described by LaYbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Yb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. There are two 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 corner-sharing OLa2Yb2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Yb(1) and three equivalent La(1) atoms. is represented by the CIF file [CIF]
data_LaYbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.871
_cell_length_b   6.099
_cell_length_c   8.543
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   305.878
_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  0.521  0.562  0.250  1.0
  La  La1  1  0.979  0.062  0.250  1.0
  La  La2  1  0.479  0.438  0.750  1.0
  La  La3  1  0.021  0.938  0.750  1.0
  Yb  Yb4  1  0.500  0.000  0.000  1.0
  Yb  Yb5  1  0.000  0.500  0.500  1.0
  Yb  Yb6  1  0.500  0.000  0.500  1.0
  Yb  Yb7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.359  0.927  0.250  1.0
  O  O9  1  0.141  0.427  0.250  1.0
  O  O10  1  0.641  0.073  0.750  1.0
  O  O11  1  0.859  0.573  0.750  1.0
  O  O12  1  0.811  0.810  0.076  1.0
  O  O13  1  0.689  0.310  0.424  1.0
  O  O14  1  0.189  0.190  0.576  1.0
  O  O15  1  0.311  0.690  0.924  1.0
  O  O16  1  0.189  0.190  0.924  1.0
  O  O17  1  0.311  0.690  0.576  1.0
  O  O18  1  0.811  0.810  0.424  1.0
  O  O19  1  0.689  0.310  0.076  1.0
[/CIF]
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