The crystal structure described by YbAlO3 crystallizes in the hexagonal P6_3/mmc space group. Yb(1) is bonded to six equivalent O(1) atoms to form YbO6 octahedra that share corners with six equivalent Al(1)O5 trigonal bipyramids and edges with six equivalent Yb(1)O6 octahedra. Al(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form AlO5 trigonal bipyramids that share corners with six equivalent Yb(1)O6 octahedra and corners with six equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Yb(1) and one Al(1) atom to form a mixture of distorted edge and corner-sharing OYb3Al trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YbAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.397
_cell_length_b   3.397
_cell_length_c   11.918
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   119.117
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Yb  Yb1  1  0.000  0.000  0.500  1.0
  Al  Al2  1  0.333  0.667  0.250  1.0
  Al  Al3  1  0.667  0.333  0.750  1.0
  O  O4  1  0.333  0.667  0.100  1.0
  O  O5  1  0.333  0.667  0.400  1.0
  O  O6  1  0.000  0.000  0.250  1.0
  O  O7  1  0.000  0.000  0.750  1.0
  O  O8  1  0.667  0.333  0.900  1.0
  O  O9  1  0.667  0.333  0.600  1.0
[/CIF]
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The crystal structure described by YbAlO3 crystallizes in the hexagonal P6_3/mmc space group. Yb(1) is bonded to six equivalent O(1) atoms to form YbO6 octahedra that share corners with six equivalent Al(1)O5 trigonal bipyramids and edges with six equivalent Yb(1)O6 octahedra. Al(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form AlO5 trigonal bipyramids that share corners with six equivalent Yb(1)O6 octahedra and corners with six equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Yb(1) and one Al(1) atom to form a mixture of distorted edge and corner-sharing OYb3Al trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YbAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.397
_cell_length_b   3.397
_cell_length_c   11.918
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   119.117
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Yb  Yb1  1  0.000  0.000  0.500  1.0
  Al  Al2  1  0.333  0.667  0.250  1.0
  Al  Al3  1  0.667  0.333  0.750  1.0
  O  O4  1  0.333  0.667  0.100  1.0
  O  O5  1  0.333  0.667  0.400  1.0
  O  O6  1  0.000  0.000  0.250  1.0
  O  O7  1  0.000  0.000  0.750  1.0
  O  O8  1  0.667  0.333  0.900  1.0
  O  O9  1  0.667  0.333  0.600  1.0
[/CIF]
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