The compound described by LiFePH2O5 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(4) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(5), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-60°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are three inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(3) is bonded in a single-bond geometry to one O(6) atom. In the third H site, H(4) is bonded in a single-bond geometry to one O(5) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Fe(2); one H(1,2); and one H(4) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Fe(1); one H(1,2); and one H(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.807
_cell_length_b   5.760
_cell_length_c   8.401
_cell_angle_alpha   103.219
_cell_angle_beta   90.005
_cell_angle_gamma   90.036
_symmetry_Int_Tables_number   1
_cell_volume   226.438
_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  0.084  0.120  0.423  1.0
  Li  Li1  1  0.585  0.382  0.577  1.0
  Fe  Fe2  1  0.508  0.506  0.027  1.0
  Fe  Fe3  1  0.008  0.994  0.973  1.0
  P  P4  1  0.588  0.063  0.218  1.0
  P  P5  1  0.089  0.437  0.783  1.0
  H  H6  1  0.633  0.093  0.771  1.0
  H  H7  1  0.132  0.406  0.227  1.0
  H  H8  1  0.037  0.658  0.206  1.0
  H  H9  1  0.536  0.842  0.794  1.0
  O  O10  1  0.267  0.066  0.207  1.0
  O  O11  1  0.767  0.434  0.793  1.0
  O  O12  1  0.687  0.135  0.396  1.0
  O  O13  1  0.188  0.366  0.604  1.0
  O  O14  1  0.700  0.931  0.771  1.0
  O  O15  1  0.200  0.568  0.229  1.0
  O  O16  1  0.717  0.234  0.115  1.0
  O  O17  1  0.217  0.265  0.885  1.0
  O  O18  1  0.214  0.688  0.868  1.0
  O  O19  1  0.714  0.812  0.133  1.0
[/CIF]
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The compound described by LiFePH2O5 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(4) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(5), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-60°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are three inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(3) is bonded in a single-bond geometry to one O(6) atom. In the third H site, H(4) is bonded in a single-bond geometry to one O(5) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Fe(2); one H(1,2); and one H(4) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Fe(1); one H(1,2); and one H(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.807
_cell_length_b   5.760
_cell_length_c   8.401
_cell_angle_alpha   103.219
_cell_angle_beta   90.005
_cell_angle_gamma   90.036
_symmetry_Int_Tables_number   1
_cell_volume   226.438
_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  0.084  0.120  0.423  1.0
  Li  Li1  1  0.585  0.382  0.577  1.0
  Fe  Fe2  1  0.508  0.506  0.027  1.0
  Fe  Fe3  1  0.008  0.994  0.973  1.0
  P  P4  1  0.588  0.063  0.218  1.0
  P  P5  1  0.089  0.437  0.783  1.0
  H  H6  1  0.633  0.093  0.771  1.0
  H  H7  1  0.132  0.406  0.227  1.0
  H  H8  1  0.037  0.658  0.206  1.0
  H  H9  1  0.536  0.842  0.794  1.0
  O  O10  1  0.267  0.066  0.207  1.0
  O  O11  1  0.767  0.434  0.793  1.0
  O  O12  1  0.687  0.135  0.396  1.0
  O  O13  1  0.188  0.366  0.604  1.0
  O  O14  1  0.700  0.931  0.771  1.0
  O  O15  1  0.200  0.568  0.229  1.0
  O  O16  1  0.717  0.234  0.115  1.0
  O  O17  1  0.217  0.265  0.885  1.0
  O  O18  1  0.214  0.688  0.868  1.0
  O  O19  1  0.714  0.812  0.133  1.0
[/CIF]
.