The material described by YbAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Yb(1) is bonded in a 12-coordinate geometry to four equivalent O(1) and eight equivalent O(2) atoms. Al(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Yb(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Yb(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_YbAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.217
_cell_length_b   5.144
_cell_length_c   7.307
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.085
_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
  Yb  Yb0  1  0.503  0.518  0.250  1.0
  Yb  Yb1  1  0.997  0.018  0.250  1.0
  Yb  Yb2  1  0.497  0.482  0.750  1.0
  Yb  Yb3  1  0.003  0.982  0.750  1.0
  Al  Al4  1  0.000  0.500  0.000  1.0
  Al  Al5  1  0.500  0.000  0.500  1.0
  Al  Al6  1  0.000  0.500  0.500  1.0
  Al  Al7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.449  0.995  0.250  1.0
  O  O9  1  0.051  0.495  0.250  1.0
  O  O10  1  0.551  0.005  0.750  1.0
  O  O11  1  0.949  0.505  0.750  1.0
  O  O12  1  0.770  0.769  0.026  1.0
  O  O13  1  0.730  0.269  0.474  1.0
  O  O14  1  0.230  0.231  0.526  1.0
  O  O15  1  0.270  0.731  0.974  1.0
  O  O16  1  0.230  0.231  0.974  1.0
  O  O17  1  0.270  0.731  0.526  1.0
  O  O18  1  0.770  0.769  0.474  1.0
  O  O19  1  0.730  0.269  0.026  1.0
[/CIF]
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The material described by YbAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Yb(1) is bonded in a 12-coordinate geometry to four equivalent O(1) and eight equivalent O(2) atoms. Al(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Yb(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Yb(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_YbAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.217
_cell_length_b   5.144
_cell_length_c   7.307
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.085
_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
  Yb  Yb0  1  0.503  0.518  0.250  1.0
  Yb  Yb1  1  0.997  0.018  0.250  1.0
  Yb  Yb2  1  0.497  0.482  0.750  1.0
  Yb  Yb3  1  0.003  0.982  0.750  1.0
  Al  Al4  1  0.000  0.500  0.000  1.0
  Al  Al5  1  0.500  0.000  0.500  1.0
  Al  Al6  1  0.000  0.500  0.500  1.0
  Al  Al7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.449  0.995  0.250  1.0
  O  O9  1  0.051  0.495  0.250  1.0
  O  O10  1  0.551  0.005  0.750  1.0
  O  O11  1  0.949  0.505  0.750  1.0
  O  O12  1  0.770  0.769  0.026  1.0
  O  O13  1  0.730  0.269  0.474  1.0
  O  O14  1  0.230  0.231  0.526  1.0
  O  O15  1  0.270  0.731  0.974  1.0
  O  O16  1  0.230  0.231  0.974  1.0
  O  O17  1  0.270  0.731  0.526  1.0
  O  O18  1  0.770  0.769  0.474  1.0
  O  O19  1  0.730  0.269  0.026  1.0
[/CIF]
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