The material described by LiAlPO5 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Al(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the second Al site, Al(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra and corners with two equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-52°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Al(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Al(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(1), one Al(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Al(2), and one P(1) atom. is represented by the CIF file [CIF]
data_LiAlPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.137
_cell_length_b   5.217
_cell_length_c   7.026
_cell_angle_alpha   105.688
_cell_angle_beta   106.790
_cell_angle_gamma   99.948
_symmetry_Int_Tables_number   1
_cell_volume   167.017
_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
  Li  Li0  1  0.269  0.131  0.712  1.0
  Li  Li1  1  0.731  0.869  0.288  1.0
  Al  Al2  1  0.000  0.500  0.500  1.0
  Al  Al3  1  0.000  0.500  0.000  1.0
  P  P4  1  0.321  0.146  0.256  1.0
  P  P5  1  0.679  0.854  0.744  1.0
  O  O6  1  0.130  0.176  0.392  1.0
  O  O7  1  0.870  0.824  0.608  1.0
  O  O8  1  0.084  0.435  0.755  1.0
  O  O9  1  0.916  0.565  0.245  1.0
  O  O10  1  0.638  0.261  0.401  1.0
  O  O11  1  0.362  0.739  0.599  1.0
  O  O12  1  0.254  0.285  0.089  1.0
  O  O13  1  0.746  0.715  0.911  1.0
  O  O14  1  0.297  0.832  0.154  1.0
  O  O15  1  0.703  0.168  0.846  1.0
[/CIF]
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The material described by LiAlPO5 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Al(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the second Al site, Al(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra and corners with two equivalent Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-52°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Al(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Al(1), and one Al(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Al(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(1), one Al(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Al(2), and one P(1) atom. is represented by the CIF file [CIF]
data_LiAlPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.137
_cell_length_b   5.217
_cell_length_c   7.026
_cell_angle_alpha   105.688
_cell_angle_beta   106.790
_cell_angle_gamma   99.948
_symmetry_Int_Tables_number   1
_cell_volume   167.017
_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
  Li  Li0  1  0.269  0.131  0.712  1.0
  Li  Li1  1  0.731  0.869  0.288  1.0
  Al  Al2  1  0.000  0.500  0.500  1.0
  Al  Al3  1  0.000  0.500  0.000  1.0
  P  P4  1  0.321  0.146  0.256  1.0
  P  P5  1  0.679  0.854  0.744  1.0
  O  O6  1  0.130  0.176  0.392  1.0
  O  O7  1  0.870  0.824  0.608  1.0
  O  O8  1  0.084  0.435  0.755  1.0
  O  O9  1  0.916  0.565  0.245  1.0
  O  O10  1  0.638  0.261  0.401  1.0
  O  O11  1  0.362  0.739  0.599  1.0
  O  O12  1  0.254  0.285  0.089  1.0
  O  O13  1  0.746  0.715  0.911  1.0
  O  O14  1  0.297  0.832  0.154  1.0
  O  O15  1  0.703  0.168  0.846  1.0
[/CIF]
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