The material structure described by AlTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with nine equivalent Al(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. Al(1) is bonded to six equivalent O(1) atoms to form AlO6 octahedra that share corners with nine equivalent Ti(1)O6 octahedra, edges with three equivalent Al(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_TiAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.440
_cell_length_b   5.440
_cell_length_c   5.440
_cell_angle_alpha   53.990
_cell_angle_beta   53.990
_cell_angle_gamma   53.990
_symmetry_Int_Tables_number   1
_cell_volume   97.844
_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
  Ti  Ti0  1  0.351  0.351  0.351  1.0
  Ti  Ti1  1  0.649  0.649  0.649  1.0
  Al  Al2  1  0.151  0.151  0.151  1.0
  Al  Al3  1  0.849  0.849  0.849  1.0
  O  O4  1  0.771  0.053  0.439  1.0
  O  O5  1  0.053  0.439  0.771  1.0
  O  O6  1  0.439  0.771  0.053  1.0
  O  O7  1  0.561  0.229  0.947  1.0
  O  O8  1  0.947  0.561  0.229  1.0
  O  O9  1  0.229  0.947  0.561  1.0
[/CIF]
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The material structure described by AlTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with nine equivalent Al(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. Al(1) is bonded to six equivalent O(1) atoms to form AlO6 octahedra that share corners with nine equivalent Ti(1)O6 octahedra, edges with three equivalent Al(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_TiAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.440
_cell_length_b   5.440
_cell_length_c   5.440
_cell_angle_alpha   53.990
_cell_angle_beta   53.990
_cell_angle_gamma   53.990
_symmetry_Int_Tables_number   1
_cell_volume   97.844
_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
  Ti  Ti0  1  0.351  0.351  0.351  1.0
  Ti  Ti1  1  0.649  0.649  0.649  1.0
  Al  Al2  1  0.151  0.151  0.151  1.0
  Al  Al3  1  0.849  0.849  0.849  1.0
  O  O4  1  0.771  0.053  0.439  1.0
  O  O5  1  0.053  0.439  0.771  1.0
  O  O6  1  0.439  0.771  0.053  1.0
  O  O7  1  0.561  0.229  0.947  1.0
  O  O8  1  0.947  0.561  0.229  1.0
  O  O9  1  0.229  0.947  0.561  1.0
[/CIF]
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