The compound described by LiAl(PO4)(OH) crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(5), and two equivalent O(3) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Al(2)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-66°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form AlO6 octahedra that share corners with two equivalent Al(2)O6 octahedra, corners with four equivalent Li(1)O5 square pyramids, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the second Al site, Al(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 45°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 33-52°. H(1) is bonded in a single-bond geometry to one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Al(1), and one P(1) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Al(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Al(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(1), one Al(1), one Al(2), and one H(1) atom. is represented by the CIF file [CIF]
data_LiAlPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.093
_cell_length_b   5.262
_cell_length_c   7.113
_cell_angle_alpha   106.748
_cell_angle_beta   109.220
_cell_angle_gamma   97.914
_symmetry_Int_Tables_number   1
_cell_volume   166.544
_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  0.750  0.394  0.313  1.0
  Li  Li1  1  0.250  0.606  0.687  1.0
  Al  Al2  1  0.000  0.000  0.000  1.0
  Al  Al3  1  0.000  0.000  0.500  1.0
  P  P4  1  0.327  0.643  0.265  1.0
  P  P5  1  0.673  0.357  0.735  1.0
  H  H6  1  0.338  0.071  0.847  1.0
  H  H7  1  0.662  0.929  0.153  1.0
  O  O8  1  0.697  0.666  0.841  1.0
  O  O9  1  0.303  0.334  0.159  1.0
  O  O10  1  0.355  0.240  0.577  1.0
  O  O11  1  0.645  0.760  0.423  1.0
  O  O12  1  0.875  0.324  0.610  1.0
  O  O13  1  0.125  0.676  0.390  1.0
  O  O14  1  0.264  0.793  0.104  1.0
  O  O15  1  0.736  0.207  0.896  1.0
  O  O16  1  0.136  0.958  0.774  1.0
  O  O17  1  0.864  0.042  0.226  1.0
[/CIF]
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The compound described by LiAl(PO4)(OH) crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(5), and two equivalent O(3) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Al(2)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-66°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form AlO6 octahedra that share corners with two equivalent Al(2)O6 octahedra, corners with four equivalent Li(1)O5 square pyramids, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the second Al site, Al(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 45°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 33-52°. H(1) is bonded in a single-bond geometry to one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Al(1), and one P(1) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Al(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Al(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(1), one Al(1), one Al(2), and one H(1) atom. is represented by the CIF file [CIF]
data_LiAlPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.093
_cell_length_b   5.262
_cell_length_c   7.113
_cell_angle_alpha   106.748
_cell_angle_beta   109.220
_cell_angle_gamma   97.914
_symmetry_Int_Tables_number   1
_cell_volume   166.544
_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  0.750  0.394  0.313  1.0
  Li  Li1  1  0.250  0.606  0.687  1.0
  Al  Al2  1  0.000  0.000  0.000  1.0
  Al  Al3  1  0.000  0.000  0.500  1.0
  P  P4  1  0.327  0.643  0.265  1.0
  P  P5  1  0.673  0.357  0.735  1.0
  H  H6  1  0.338  0.071  0.847  1.0
  H  H7  1  0.662  0.929  0.153  1.0
  O  O8  1  0.697  0.666  0.841  1.0
  O  O9  1  0.303  0.334  0.159  1.0
  O  O10  1  0.355  0.240  0.577  1.0
  O  O11  1  0.645  0.760  0.423  1.0
  O  O12  1  0.875  0.324  0.610  1.0
  O  O13  1  0.125  0.676  0.390  1.0
  O  O14  1  0.264  0.793  0.104  1.0
  O  O15  1  0.736  0.207  0.896  1.0
  O  O16  1  0.136  0.958  0.774  1.0
  O  O17  1  0.864  0.042  0.226  1.0
[/CIF]
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