The structure described by LiFePH2O5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(5) atoms. Fe(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra, corners with four equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one P(1)O4 tetrahedra. 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 three equivalent Fe(1)O5 trigonal bipyramids and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) 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 two equivalent Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one H(1), and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.901
_cell_length_b   5.574
_cell_length_c   9.673
_cell_angle_alpha   84.108
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   423.737
_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  0.468  0.449  0.351  1.0
  Li  Li1  1  0.032  0.949  0.351  1.0
  Li  Li2  1  0.968  0.051  0.649  1.0
  Li  Li3  1  0.532  0.551  0.649  1.0
  Fe  Fe4  1  0.196  0.210  0.017  1.0
  Fe  Fe5  1  0.304  0.710  0.017  1.0
  Fe  Fe6  1  0.696  0.290  0.983  1.0
  Fe  Fe7  1  0.804  0.790  0.983  1.0
  P  P8  1  0.525  0.018  0.199  1.0
  P  P9  1  0.975  0.518  0.199  1.0
  P  P10  1  0.025  0.482  0.801  1.0
  P  P11  1  0.475  0.982  0.801  1.0
  H  H12  1  0.741  0.128  0.418  1.0
  H  H13  1  0.896  0.304  0.436  1.0
  H  H14  1  0.759  0.628  0.418  1.0
  H  H15  1  0.604  0.804  0.436  1.0
  H  H16  1  0.396  0.196  0.564  1.0
  H  H17  1  0.241  0.372  0.582  1.0
  H  H18  1  0.104  0.696  0.564  1.0
  H  H19  1  0.259  0.872  0.582  1.0
  O  O20  1  0.445  0.232  0.102  1.0
  O  O21  1  0.055  0.732  0.102  1.0
  O  O22  1  0.796  0.484  0.132  1.0
  O  O23  1  0.704  0.984  0.132  1.0
  O  O24  1  0.082  0.283  0.198  1.0
  O  O25  1  0.418  0.783  0.198  1.0
  O  O26  1  0.544  0.094  0.347  1.0
  O  O27  1  0.956  0.594  0.347  1.0
  O  O28  1  0.858  0.134  0.457  1.0
  O  O29  1  0.642  0.634  0.457  1.0
  O  O30  1  0.358  0.366  0.543  1.0
  O  O31  1  0.142  0.866  0.543  1.0
  O  O32  1  0.044  0.406  0.653  1.0
  O  O33  1  0.456  0.906  0.653  1.0
  O  O34  1  0.582  0.217  0.802  1.0
  O  O35  1  0.918  0.717  0.802  1.0
  O  O36  1  0.296  0.016  0.868  1.0
  O  O37  1  0.204  0.516  0.868  1.0
  O  O38  1  0.945  0.268  0.898  1.0
  O  O39  1  0.555  0.768  0.898  1.0
[/CIF]
.
The structure described by LiFePH2O5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(5) atoms. Fe(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra, corners with four equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one P(1)O4 tetrahedra. 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 three equivalent Fe(1)O5 trigonal bipyramids and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) 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 two equivalent Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one H(1), and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.901
_cell_length_b   5.574
_cell_length_c   9.673
_cell_angle_alpha   84.108
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   423.737
_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  0.468  0.449  0.351  1.0
  Li  Li1  1  0.032  0.949  0.351  1.0
  Li  Li2  1  0.968  0.051  0.649  1.0
  Li  Li3  1  0.532  0.551  0.649  1.0
  Fe  Fe4  1  0.196  0.210  0.017  1.0
  Fe  Fe5  1  0.304  0.710  0.017  1.0
  Fe  Fe6  1  0.696  0.290  0.983  1.0
  Fe  Fe7  1  0.804  0.790  0.983  1.0
  P  P8  1  0.525  0.018  0.199  1.0
  P  P9  1  0.975  0.518  0.199  1.0
  P  P10  1  0.025  0.482  0.801  1.0
  P  P11  1  0.475  0.982  0.801  1.0
  H  H12  1  0.741  0.128  0.418  1.0
  H  H13  1  0.896  0.304  0.436  1.0
  H  H14  1  0.759  0.628  0.418  1.0
  H  H15  1  0.604  0.804  0.436  1.0
  H  H16  1  0.396  0.196  0.564  1.0
  H  H17  1  0.241  0.372  0.582  1.0
  H  H18  1  0.104  0.696  0.564  1.0
  H  H19  1  0.259  0.872  0.582  1.0
  O  O20  1  0.445  0.232  0.102  1.0
  O  O21  1  0.055  0.732  0.102  1.0
  O  O22  1  0.796  0.484  0.132  1.0
  O  O23  1  0.704  0.984  0.132  1.0
  O  O24  1  0.082  0.283  0.198  1.0
  O  O25  1  0.418  0.783  0.198  1.0
  O  O26  1  0.544  0.094  0.347  1.0
  O  O27  1  0.956  0.594  0.347  1.0
  O  O28  1  0.858  0.134  0.457  1.0
  O  O29  1  0.642  0.634  0.457  1.0
  O  O30  1  0.358  0.366  0.543  1.0
  O  O31  1  0.142  0.866  0.543  1.0
  O  O32  1  0.044  0.406  0.653  1.0
  O  O33  1  0.456  0.906  0.653  1.0
  O  O34  1  0.582  0.217  0.802  1.0
  O  O35  1  0.918  0.717  0.802  1.0
  O  O36  1  0.296  0.016  0.868  1.0
  O  O37  1  0.204  0.516  0.868  1.0
  O  O38  1  0.945  0.268  0.898  1.0
  O  O39  1  0.555  0.768  0.898  1.0
[/CIF]
.