The crystal structure described by LuAlO3 crystallizes in the hexagonal P6_3/mmc space group. Lu(1) is bonded to six equivalent O(1) atoms to form distorted LuO6 octahedra that share corners with six equivalent Al(1)O5 trigonal bipyramids and edges with six equivalent Lu(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 Lu(1)O6 octahedra and corners with six equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Lu(1) and one Al(1) atom to form a mixture of distorted edge and corner-sharing OLu3Al tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_LuAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.390
_cell_length_b   3.390
_cell_length_c   11.469
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   114.120
_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
  Lu  Lu0  1  0.000  0.000  0.000  1.0
  Lu  Lu1  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  0.090  1.0
  O  O5  1  0.333  0.667  0.410  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  0.910  1.0
  O  O9  1  0.667  0.333  0.590  1.0
[/CIF]
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The crystal structure described by LuAlO3 crystallizes in the hexagonal P6_3/mmc space group. Lu(1) is bonded to six equivalent O(1) atoms to form distorted LuO6 octahedra that share corners with six equivalent Al(1)O5 trigonal bipyramids and edges with six equivalent Lu(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 Lu(1)O6 octahedra and corners with six equivalent Al(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Lu(1) and one Al(1) atom to form a mixture of distorted edge and corner-sharing OLu3Al tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_LuAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.390
_cell_length_b   3.390
_cell_length_c   11.469
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   114.120
_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
  Lu  Lu0  1  0.000  0.000  0.000  1.0
  Lu  Lu1  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  0.090  1.0
  O  O5  1  0.333  0.667  0.410  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  0.910  1.0
  O  O9  1  0.667  0.333  0.590  1.0
[/CIF]
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