The structure described by LaYO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Y(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent La(1) and two equivalent Y(1) atoms. In the second O site, O(2) is bonded to two equivalent La(1) and two equivalent Y(1) atoms to form distorted corner-sharing OLa2Y2 trigonal pyramids. is represented by the CIF file [CIF]
data_LaYO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.916
_cell_length_b   6.124
_cell_length_c   8.611
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   311.943
_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  0.984  0.452  0.250  1.0
  La  La1  1  0.484  0.048  0.750  1.0
  La  La2  1  0.516  0.952  0.250  1.0
  La  La3  1  0.016  0.548  0.750  1.0
  Y  Y4  1  0.000  0.000  0.000  1.0
  Y  Y5  1  0.500  0.500  0.000  1.0
  Y  Y6  1  0.500  0.500  0.500  1.0
  Y  Y7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.691  0.193  0.071  1.0
  O  O9  1  0.191  0.307  0.929  1.0
  O  O10  1  0.809  0.693  0.429  1.0
  O  O11  1  0.309  0.807  0.571  1.0
  O  O12  1  0.309  0.807  0.929  1.0
  O  O13  1  0.809  0.693  0.071  1.0
  O  O14  1  0.191  0.307  0.571  1.0
  O  O15  1  0.691  0.193  0.429  1.0
  O  O16  1  0.133  0.063  0.250  1.0
  O  O17  1  0.633  0.437  0.750  1.0
  O  O18  1  0.367  0.563  0.250  1.0
  O  O19  1  0.867  0.937  0.750  1.0
[/CIF]
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The structure described by LaYO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Y(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent La(1) and two equivalent Y(1) atoms. In the second O site, O(2) is bonded to two equivalent La(1) and two equivalent Y(1) atoms to form distorted corner-sharing OLa2Y2 trigonal pyramids. is represented by the CIF file [CIF]
data_LaYO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.916
_cell_length_b   6.124
_cell_length_c   8.611
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   311.943
_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  0.984  0.452  0.250  1.0
  La  La1  1  0.484  0.048  0.750  1.0
  La  La2  1  0.516  0.952  0.250  1.0
  La  La3  1  0.016  0.548  0.750  1.0
  Y  Y4  1  0.000  0.000  0.000  1.0
  Y  Y5  1  0.500  0.500  0.000  1.0
  Y  Y6  1  0.500  0.500  0.500  1.0
  Y  Y7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.691  0.193  0.071  1.0
  O  O9  1  0.191  0.307  0.929  1.0
  O  O10  1  0.809  0.693  0.429  1.0
  O  O11  1  0.309  0.807  0.571  1.0
  O  O12  1  0.309  0.807  0.929  1.0
  O  O13  1  0.809  0.693  0.071  1.0
  O  O14  1  0.191  0.307  0.571  1.0
  O  O15  1  0.691  0.193  0.429  1.0
  O  O16  1  0.133  0.063  0.250  1.0
  O  O17  1  0.633  0.437  0.750  1.0
  O  O18  1  0.367  0.563  0.250  1.0
  O  O19  1  0.867  0.937  0.750  1.0
[/CIF]
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