The material described by Al3O3N is Spinel-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1) and three equivalent O(1) atoms to form AlNO3 tetrahedra that share corners with three equivalent Al(2)O6 octahedra and corners with nine equivalent Al(3)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Al site, Al(2) is bonded to six equivalent O(1) atoms to form AlO6 octahedra that share corners with six equivalent Al(1)NO3 tetrahedra and edges with six equivalent Al(3)N2O4 octahedra. In the third Al site, Al(3) is bonded to two equivalent N(1) and four equivalent O(1) atoms to form AlN2O4 octahedra that share corners with six equivalent Al(1)NO3 tetrahedra, edges with two equivalent Al(2)O6 octahedra, and edges with four equivalent Al(3)N2O4 octahedra. N(1) is bonded to one Al(1) and three equivalent Al(3) atoms to form distorted corner-sharing NAl4 trigonal pyramids. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Al(1), one Al(2), and two equivalent Al(3) atoms. is represented by the CIF card [CIF]
data_Al3NO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.723
_cell_length_b   5.723
_cell_length_c   5.723
_cell_angle_alpha   59.294
_cell_angle_beta   59.294
_cell_angle_gamma   59.294
_symmetry_Int_Tables_number   1
_cell_volume   130.395
_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
  Al  Al0  1  0.133  0.133  0.133  1.0
  Al  Al1  1  0.867  0.867  0.867  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.500  0.000  0.500  1.0
  Al  Al4  1  0.000  0.500  0.500  1.0
  Al  Al5  1  0.500  0.500  0.000  1.0
  N  N6  1  0.737  0.737  0.737  1.0
  N  N7  1  0.263  0.263  0.263  1.0
  O  O8  1  0.741  0.266  0.741  1.0
  O  O9  1  0.266  0.741  0.741  1.0
  O  O10  1  0.741  0.741  0.266  1.0
  O  O11  1  0.259  0.734  0.259  1.0
  O  O12  1  0.734  0.259  0.259  1.0
  O  O13  1  0.259  0.259  0.734  1.0
[/CIF]
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The material described by Al3O3N is Spinel-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one N(1) and three equivalent O(1) atoms to form AlNO3 tetrahedra that share corners with three equivalent Al(2)O6 octahedra and corners with nine equivalent Al(3)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Al site, Al(2) is bonded to six equivalent O(1) atoms to form AlO6 octahedra that share corners with six equivalent Al(1)NO3 tetrahedra and edges with six equivalent Al(3)N2O4 octahedra. In the third Al site, Al(3) is bonded to two equivalent N(1) and four equivalent O(1) atoms to form AlN2O4 octahedra that share corners with six equivalent Al(1)NO3 tetrahedra, edges with two equivalent Al(2)O6 octahedra, and edges with four equivalent Al(3)N2O4 octahedra. N(1) is bonded to one Al(1) and three equivalent Al(3) atoms to form distorted corner-sharing NAl4 trigonal pyramids. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Al(1), one Al(2), and two equivalent Al(3) atoms. is represented by the CIF card [CIF]
data_Al3NO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.723
_cell_length_b   5.723
_cell_length_c   5.723
_cell_angle_alpha   59.294
_cell_angle_beta   59.294
_cell_angle_gamma   59.294
_symmetry_Int_Tables_number   1
_cell_volume   130.395
_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
  Al  Al0  1  0.133  0.133  0.133  1.0
  Al  Al1  1  0.867  0.867  0.867  1.0
  Al  Al2  1  0.500  0.500  0.500  1.0
  Al  Al3  1  0.500  0.000  0.500  1.0
  Al  Al4  1  0.000  0.500  0.500  1.0
  Al  Al5  1  0.500  0.500  0.000  1.0
  N  N6  1  0.737  0.737  0.737  1.0
  N  N7  1  0.263  0.263  0.263  1.0
  O  O8  1  0.741  0.266  0.741  1.0
  O  O9  1  0.266  0.741  0.741  1.0
  O  O10  1  0.741  0.741  0.266  1.0
  O  O11  1  0.259  0.734  0.259  1.0
  O  O12  1  0.734  0.259  0.259  1.0
  O  O13  1  0.259  0.259  0.734  1.0
[/CIF]
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