The material structure described by Li2FePHO5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(5), and two equivalent O(4) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent P(1)O4 tetrahedra, corners with three equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Li(1)O5 trigonal bipyramid. Fe(1) is bonded in a 4-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O5 trigonal bipyramids, corners with four equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Li(1)O5 trigonal bipyramid. H(1) is bonded in a distorted single-bond geometry to one O(1) and one O(2) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), two equivalent Fe(1), and one H(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Fe(1), one P(1), and one H(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(2), two equivalent Li(1), and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form distorted corner-sharing OLi3P trigonal pyramids. is represented by the CIF file [CIF]
data_Li2FePHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.610
_cell_length_b   5.565
_cell_length_c   8.328
_cell_angle_alpha   75.528
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   431.280
_cell_formula_units_Z   4
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  0.838  0.269  0.313  1.0
  Li  Li1  1  0.170  0.332  0.411  1.0
  Li  Li2  1  0.662  0.769  0.313  1.0
  Li  Li3  1  0.330  0.832  0.411  1.0
  Li  Li4  1  0.670  0.168  0.589  1.0
  Li  Li5  1  0.338  0.231  0.687  1.0
  Li  Li6  1  0.830  0.668  0.589  1.0
  Li  Li7  1  0.162  0.731  0.687  1.0
  Fe  Fe8  1  0.132  0.210  0.013  1.0
  Fe  Fe9  1  0.368  0.710  0.013  1.0
  Fe  Fe10  1  0.632  0.290  0.987  1.0
  Fe  Fe11  1  0.868  0.790  0.987  1.0
  P  P12  1  0.477  0.369  0.312  1.0
  P  P13  1  0.023  0.869  0.312  1.0
  P  P14  1  0.977  0.131  0.688  1.0
  P  P15  1  0.523  0.631  0.688  1.0
  H  H16  1  0.376  0.151  0.022  1.0
  H  H17  1  0.124  0.651  0.022  1.0
  H  H18  1  0.876  0.349  0.978  1.0
  H  H19  1  0.624  0.849  0.978  1.0
  O  O20  1  0.816  0.422  0.050  1.0
  O  O21  1  0.684  0.922  0.050  1.0
  O  O22  1  0.473  0.279  0.147  1.0
  O  O23  1  0.081  0.143  0.262  1.0
  O  O24  1  0.027  0.779  0.147  1.0
  O  O25  1  0.419  0.643  0.262  1.0
  O  O26  1  0.630  0.377  0.368  1.0
  O  O27  1  0.380  0.202  0.440  1.0
  O  O28  1  0.870  0.877  0.368  1.0
  O  O29  1  0.120  0.702  0.440  1.0
  O  O30  1  0.880  0.298  0.560  1.0
  O  O31  1  0.130  0.123  0.632  1.0
  O  O32  1  0.620  0.798  0.560  1.0
  O  O33  1  0.370  0.623  0.632  1.0
  O  O34  1  0.581  0.357  0.738  1.0
  O  O35  1  0.973  0.221  0.853  1.0
  O  O36  1  0.919  0.857  0.738  1.0
  O  O37  1  0.527  0.721  0.853  1.0
  O  O38  1  0.316  0.078  0.950  1.0
  O  O39  1  0.184  0.578  0.950  1.0
[/CIF]
.
The material structure described by Li2FePHO5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(5), and two equivalent O(4) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent P(1)O4 tetrahedra, corners with three equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Li(1)O5 trigonal bipyramid. Fe(1) is bonded in a 4-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O5 trigonal bipyramids, corners with four equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Li(1)O5 trigonal bipyramid. H(1) is bonded in a distorted single-bond geometry to one O(1) and one O(2) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), two equivalent Fe(1), and one H(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Fe(1), one P(1), and one H(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(2), two equivalent Li(1), and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form distorted corner-sharing OLi3P trigonal pyramids. is represented by the CIF file [CIF]
data_Li2FePHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.610
_cell_length_b   5.565
_cell_length_c   8.328
_cell_angle_alpha   75.528
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   431.280
_cell_formula_units_Z   4
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  0.838  0.269  0.313  1.0
  Li  Li1  1  0.170  0.332  0.411  1.0
  Li  Li2  1  0.662  0.769  0.313  1.0
  Li  Li3  1  0.330  0.832  0.411  1.0
  Li  Li4  1  0.670  0.168  0.589  1.0
  Li  Li5  1  0.338  0.231  0.687  1.0
  Li  Li6  1  0.830  0.668  0.589  1.0
  Li  Li7  1  0.162  0.731  0.687  1.0
  Fe  Fe8  1  0.132  0.210  0.013  1.0
  Fe  Fe9  1  0.368  0.710  0.013  1.0
  Fe  Fe10  1  0.632  0.290  0.987  1.0
  Fe  Fe11  1  0.868  0.790  0.987  1.0
  P  P12  1  0.477  0.369  0.312  1.0
  P  P13  1  0.023  0.869  0.312  1.0
  P  P14  1  0.977  0.131  0.688  1.0
  P  P15  1  0.523  0.631  0.688  1.0
  H  H16  1  0.376  0.151  0.022  1.0
  H  H17  1  0.124  0.651  0.022  1.0
  H  H18  1  0.876  0.349  0.978  1.0
  H  H19  1  0.624  0.849  0.978  1.0
  O  O20  1  0.816  0.422  0.050  1.0
  O  O21  1  0.684  0.922  0.050  1.0
  O  O22  1  0.473  0.279  0.147  1.0
  O  O23  1  0.081  0.143  0.262  1.0
  O  O24  1  0.027  0.779  0.147  1.0
  O  O25  1  0.419  0.643  0.262  1.0
  O  O26  1  0.630  0.377  0.368  1.0
  O  O27  1  0.380  0.202  0.440  1.0
  O  O28  1  0.870  0.877  0.368  1.0
  O  O29  1  0.120  0.702  0.440  1.0
  O  O30  1  0.880  0.298  0.560  1.0
  O  O31  1  0.130  0.123  0.632  1.0
  O  O32  1  0.620  0.798  0.560  1.0
  O  O33  1  0.370  0.623  0.632  1.0
  O  O34  1  0.581  0.357  0.738  1.0
  O  O35  1  0.973  0.221  0.853  1.0
  O  O36  1  0.919  0.857  0.738  1.0
  O  O37  1  0.527  0.721  0.853  1.0
  O  O38  1  0.316  0.078  0.950  1.0
  O  O39  1  0.184  0.578  0.950  1.0
[/CIF]
.