The material structure described by LaAl3O6 crystallizes in the monoclinic C2/c space group. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing AlO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), one Al(1), and one Al(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(1), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one La(1) and two equivalent Al(2) atoms. is represented by the CIF file [CIF]
data_LaAl3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.059
_cell_length_b   7.059
_cell_length_c   6.249
_cell_angle_alpha   68.148
_cell_angle_beta   68.148
_cell_angle_gamma   79.082
_symmetry_Int_Tables_number   1
_cell_volume   267.748
_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
  La  La0  1  0.814  0.186  0.250  1.0
  La  La1  1  0.186  0.814  0.750  1.0
  Al  Al2  1  0.192  0.808  0.250  1.0
  Al  Al3  1  0.764  0.645  0.323  1.0
  Al  Al4  1  0.355  0.236  0.177  1.0
  Al  Al5  1  0.645  0.764  0.823  1.0
  Al  Al6  1  0.236  0.355  0.677  1.0
  Al  Al7  1  0.808  0.192  0.750  1.0
  O  O8  1  0.183  0.614  0.523  1.0
  O  O9  1  0.192  0.028  0.321  1.0
  O  O10  1  0.398  0.256  0.438  1.0
  O  O11  1  0.972  0.808  0.179  1.0
  O  O12  1  0.386  0.817  0.977  1.0
  O  O13  1  0.256  0.398  0.938  1.0
  O  O14  1  0.744  0.602  0.062  1.0
  O  O15  1  0.614  0.183  0.023  1.0
  O  O16  1  0.028  0.192  0.821  1.0
  O  O17  1  0.602  0.744  0.562  1.0
  O  O18  1  0.808  0.972  0.679  1.0
  O  O19  1  0.817  0.386  0.477  1.0
[/CIF]
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The material structure described by LaAl3O6 crystallizes in the monoclinic C2/c space group. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing AlO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), one Al(1), and one Al(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(1), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one La(1) and two equivalent Al(2) atoms. is represented by the CIF file [CIF]
data_LaAl3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.059
_cell_length_b   7.059
_cell_length_c   6.249
_cell_angle_alpha   68.148
_cell_angle_beta   68.148
_cell_angle_gamma   79.082
_symmetry_Int_Tables_number   1
_cell_volume   267.748
_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
  La  La0  1  0.814  0.186  0.250  1.0
  La  La1  1  0.186  0.814  0.750  1.0
  Al  Al2  1  0.192  0.808  0.250  1.0
  Al  Al3  1  0.764  0.645  0.323  1.0
  Al  Al4  1  0.355  0.236  0.177  1.0
  Al  Al5  1  0.645  0.764  0.823  1.0
  Al  Al6  1  0.236  0.355  0.677  1.0
  Al  Al7  1  0.808  0.192  0.750  1.0
  O  O8  1  0.183  0.614  0.523  1.0
  O  O9  1  0.192  0.028  0.321  1.0
  O  O10  1  0.398  0.256  0.438  1.0
  O  O11  1  0.972  0.808  0.179  1.0
  O  O12  1  0.386  0.817  0.977  1.0
  O  O13  1  0.256  0.398  0.938  1.0
  O  O14  1  0.744  0.602  0.062  1.0
  O  O15  1  0.614  0.183  0.023  1.0
  O  O16  1  0.028  0.192  0.821  1.0
  O  O17  1  0.602  0.744  0.562  1.0
  O  O18  1  0.808  0.972  0.679  1.0
  O  O19  1  0.817  0.386  0.477  1.0
[/CIF]
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