The structure described by LiWPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(4), and one F(1) atom to form distorted LiO4F square pyramids that share corners with two equivalent W(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent W(1)O4F2 octahedra,  an edgeedge with one Li(1)O4F square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-56°. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form WO4F2 octahedra that share corners with two equivalent W(2)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(1)O4F square pyramids. The corner-sharing octahedral tilt angles are 54°. In the second W site, W(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form WO4F2 octahedra that share corners with two equivalent W(1)O4F2 octahedra, corners with four equivalent Li(1)O4F square pyramids, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. 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 W(1)O4F2 octahedra, corners with two equivalent W(2)O4F2 octahedra, corners with two equivalent Li(1)O4F square pyramids, and  an edgeedge with one Li(1)O4F square pyramid. The corner-sharing octahedral tilt angles range from 30-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one W(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one W(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one W(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one W(1), and one P(1) atom. F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one W(1), and one W(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiPWO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.286
_cell_length_b   5.636
_cell_length_c   7.674
_cell_angle_alpha   106.779
_cell_angle_beta   108.120
_cell_angle_gamma   97.317
_symmetry_Int_Tables_number   1
_cell_volume   201.989
_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  0.272  0.600  0.171  1.0
  Li  Li1  1  0.728  0.400  0.829  1.0
  P  P2  1  0.318  0.632  0.768  1.0
  P  P3  1  0.682  0.368  0.232  1.0
  W  W4  1  0.000  0.000  0.000  1.0
  W  W5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.384  0.256  0.083  1.0
  O  O7  1  0.685  0.651  0.330  1.0
  O  O8  1  0.315  0.349  0.670  1.0
  O  O9  1  0.755  0.228  0.377  1.0
  O  O10  1  0.616  0.744  0.917  1.0
  O  O11  1  0.245  0.772  0.623  1.0
  O  O12  1  0.881  0.352  0.114  1.0
  O  O13  1  0.119  0.648  0.886  1.0
  F  F14  1  0.152  0.916  0.264  1.0
  F  F15  1  0.848  0.084  0.736  1.0
[/CIF]
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The structure described by LiWPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(4), and one F(1) atom to form distorted LiO4F square pyramids that share corners with two equivalent W(2)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent W(1)O4F2 octahedra,  an edgeedge with one Li(1)O4F square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-56°. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form WO4F2 octahedra that share corners with two equivalent W(2)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(1)O4F square pyramids. The corner-sharing octahedral tilt angles are 54°. In the second W site, W(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form WO4F2 octahedra that share corners with two equivalent W(1)O4F2 octahedra, corners with four equivalent Li(1)O4F square pyramids, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. 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 W(1)O4F2 octahedra, corners with two equivalent W(2)O4F2 octahedra, corners with two equivalent Li(1)O4F square pyramids, and  an edgeedge with one Li(1)O4F square pyramid. The corner-sharing octahedral tilt angles range from 30-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one W(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one W(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one W(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one W(1), and one P(1) atom. F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one W(1), and one W(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiPWO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.286
_cell_length_b   5.636
_cell_length_c   7.674
_cell_angle_alpha   106.779
_cell_angle_beta   108.120
_cell_angle_gamma   97.317
_symmetry_Int_Tables_number   1
_cell_volume   201.989
_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  0.272  0.600  0.171  1.0
  Li  Li1  1  0.728  0.400  0.829  1.0
  P  P2  1  0.318  0.632  0.768  1.0
  P  P3  1  0.682  0.368  0.232  1.0
  W  W4  1  0.000  0.000  0.000  1.0
  W  W5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.384  0.256  0.083  1.0
  O  O7  1  0.685  0.651  0.330  1.0
  O  O8  1  0.315  0.349  0.670  1.0
  O  O9  1  0.755  0.228  0.377  1.0
  O  O10  1  0.616  0.744  0.917  1.0
  O  O11  1  0.245  0.772  0.623  1.0
  O  O12  1  0.881  0.352  0.114  1.0
  O  O13  1  0.119  0.648  0.886  1.0
  F  F14  1  0.152  0.916  0.264  1.0
  F  F15  1  0.848  0.084  0.736  1.0
[/CIF]
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