The structure described by Li2Al2P2O9F crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(6), and one O(9) atom to form distorted LiO5 square pyramids that share corners with two equivalent Al(2)O5F octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, edges with two equivalent Al(1)O5F octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-64°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one F(1) atom. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(9), and one F(1) atom to form AlO5F octahedra that share corners with two equivalent Al(2)O5F octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 39-40°. In the second Al site, Al(2) is bonded to one O(3), one O(4), one O(7), one O(8), one O(9), and one F(1) atom to form AlO5F octahedra that share corners with two equivalent Al(1)O5F octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-40°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O5F octahedra, corners with two equivalent Al(2)O5F octahedra, and  a cornercorner with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 29-52°. In the second P site, P(2) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O5F octahedra, corners with two equivalent Al(2)O5F octahedra,  a cornercorner with one Li(1)O5 square pyramid, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 30-53°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Al(1), and one P(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Al(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Al(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Al(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(2), one Al(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Al(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Al(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Al(1), and one Al(2) atom. F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Al(1), and one Al(2) atom. is represented by the CIF card [CIF]
data_Li2Al2P2O9F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.112
_cell_length_b   5.212
_cell_length_c   7.054
_cell_angle_alpha   106.398
_cell_angle_beta   107.894
_cell_angle_gamma   99.223
_symmetry_Int_Tables_number   1
_cell_volume   165.171
_cell_formula_units_Z   1
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  0.729  0.372  0.803  1.0
  Li  Li1  1  0.268  0.625  0.197  1.0
  Al  Al2  1  0.001  0.002  0.998  1.0
  Al  Al3  1  0.996  0.997  0.500  1.0
  P  P4  1  0.678  0.353  0.241  1.0
  P  P5  1  0.321  0.648  0.759  1.0
  O  O6  1  0.128  0.678  0.894  1.0
  O  O7  1  0.878  0.327  0.112  1.0
  O  O8  1  0.699  0.665  0.348  1.0
  O  O9  1  0.294  0.333  0.655  1.0
  O  O10  1  0.361  0.237  0.087  1.0
  O  O11  1  0.639  0.763  0.911  1.0
  O  O12  1  0.252  0.789  0.594  1.0
  O  O13  1  0.748  0.204  0.400  1.0
  O  O14  1  0.906  0.065  0.742  1.0
  F  F15  1  0.102  0.943  0.260  1.0
[/CIF]
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The structure described by Li2Al2P2O9F crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(6), and one O(9) atom to form distorted LiO5 square pyramids that share corners with two equivalent Al(2)O5F octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, edges with two equivalent Al(1)O5F octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-64°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one F(1) atom. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(9), and one F(1) atom to form AlO5F octahedra that share corners with two equivalent Al(2)O5F octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 39-40°. In the second Al site, Al(2) is bonded to one O(3), one O(4), one O(7), one O(8), one O(9), and one F(1) atom to form AlO5F octahedra that share corners with two equivalent Al(1)O5F octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-40°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O5F octahedra, corners with two equivalent Al(2)O5F octahedra, and  a cornercorner with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 29-52°. In the second P site, P(2) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O5F octahedra, corners with two equivalent Al(2)O5F octahedra,  a cornercorner with one Li(1)O5 square pyramid, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 30-53°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Al(1), and one P(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Al(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Al(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Al(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(2), one Al(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Al(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Al(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Al(1), and one Al(2) atom. F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Al(1), and one Al(2) atom. is represented by the CIF card [CIF]
data_Li2Al2P2O9F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.112
_cell_length_b   5.212
_cell_length_c   7.054
_cell_angle_alpha   106.398
_cell_angle_beta   107.894
_cell_angle_gamma   99.223
_symmetry_Int_Tables_number   1
_cell_volume   165.171
_cell_formula_units_Z   1
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  0.729  0.372  0.803  1.0
  Li  Li1  1  0.268  0.625  0.197  1.0
  Al  Al2  1  0.001  0.002  0.998  1.0
  Al  Al3  1  0.996  0.997  0.500  1.0
  P  P4  1  0.678  0.353  0.241  1.0
  P  P5  1  0.321  0.648  0.759  1.0
  O  O6  1  0.128  0.678  0.894  1.0
  O  O7  1  0.878  0.327  0.112  1.0
  O  O8  1  0.699  0.665  0.348  1.0
  O  O9  1  0.294  0.333  0.655  1.0
  O  O10  1  0.361  0.237  0.087  1.0
  O  O11  1  0.639  0.763  0.911  1.0
  O  O12  1  0.252  0.789  0.594  1.0
  O  O13  1  0.748  0.204  0.400  1.0
  O  O14  1  0.906  0.065  0.742  1.0
  F  F15  1  0.102  0.943  0.260  1.0
[/CIF]
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