The material described by LiFePH2O5 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with three equivalent Fe(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form FeO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. 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 three equivalent Fe(1)O4 tetrahedra and corners with four equivalent Li(1)O4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Fe(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted 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 trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), 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   5.110
_cell_length_b   8.228
_cell_length_c   11.044
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   464.336
_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  0.196  0.123  0.116  1.0
  Li  Li1  1  0.696  0.623  0.384  1.0
  Li  Li2  1  0.196  0.377  0.616  1.0
  Li  Li3  1  0.696  0.877  0.884  1.0
  Fe  Fe4  1  0.699  0.313  0.197  1.0
  Fe  Fe5  1  0.199  0.813  0.303  1.0
  Fe  Fe6  1  0.699  0.187  0.697  1.0
  Fe  Fe7  1  0.199  0.687  0.803  1.0
  P  P8  1  0.689  0.913  0.167  1.0
  P  P9  1  0.189  0.413  0.333  1.0
  P  P10  1  0.689  0.587  0.667  1.0
  P  P11  1  0.189  0.087  0.833  1.0
  H  H12  1  0.376  0.569  0.007  1.0
  H  H13  1  0.143  0.686  0.038  1.0
  H  H14  1  0.643  0.186  0.462  1.0
  H  H15  1  0.876  0.069  0.493  1.0
  H  H16  1  0.376  0.931  0.507  1.0
  H  H17  1  0.143  0.814  0.538  1.0
  H  H18  1  0.643  0.314  0.962  1.0
  H  H19  1  0.876  0.431  0.993  1.0
  O  O20  1  0.694  0.404  0.015  1.0
  O  O21  1  0.626  0.825  0.050  1.0
  O  O22  1  0.561  0.086  0.170  1.0
  O  O23  1  0.993  0.936  0.184  1.0
  O  O24  1  0.090  0.316  0.219  1.0
  O  O25  1  0.590  0.816  0.281  1.0
  O  O26  1  0.493  0.436  0.316  1.0
  O  O27  1  0.061  0.586  0.330  1.0
  O  O28  1  0.126  0.325  0.450  1.0
  O  O29  1  0.194  0.904  0.485  1.0
  O  O30  1  0.694  0.096  0.515  1.0
  O  O31  1  0.626  0.675  0.550  1.0
  O  O32  1  0.561  0.414  0.670  1.0
  O  O33  1  0.993  0.564  0.684  1.0
  O  O34  1  0.090  0.184  0.719  1.0
  O  O35  1  0.590  0.684  0.781  1.0
  O  O36  1  0.493  0.064  0.816  1.0
  O  O37  1  0.061  0.914  0.830  1.0
  O  O38  1  0.126  0.175  0.950  1.0
  O  O39  1  0.194  0.596  0.985  1.0
[/CIF]
.
The material described by LiFePH2O5 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with three equivalent Fe(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form FeO4 tetrahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. 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 three equivalent Fe(1)O4 tetrahedra and corners with four equivalent Li(1)O4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Fe(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Li(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted 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 trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), 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   5.110
_cell_length_b   8.228
_cell_length_c   11.044
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   464.336
_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  0.196  0.123  0.116  1.0
  Li  Li1  1  0.696  0.623  0.384  1.0
  Li  Li2  1  0.196  0.377  0.616  1.0
  Li  Li3  1  0.696  0.877  0.884  1.0
  Fe  Fe4  1  0.699  0.313  0.197  1.0
  Fe  Fe5  1  0.199  0.813  0.303  1.0
  Fe  Fe6  1  0.699  0.187  0.697  1.0
  Fe  Fe7  1  0.199  0.687  0.803  1.0
  P  P8  1  0.689  0.913  0.167  1.0
  P  P9  1  0.189  0.413  0.333  1.0
  P  P10  1  0.689  0.587  0.667  1.0
  P  P11  1  0.189  0.087  0.833  1.0
  H  H12  1  0.376  0.569  0.007  1.0
  H  H13  1  0.143  0.686  0.038  1.0
  H  H14  1  0.643  0.186  0.462  1.0
  H  H15  1  0.876  0.069  0.493  1.0
  H  H16  1  0.376  0.931  0.507  1.0
  H  H17  1  0.143  0.814  0.538  1.0
  H  H18  1  0.643  0.314  0.962  1.0
  H  H19  1  0.876  0.431  0.993  1.0
  O  O20  1  0.694  0.404  0.015  1.0
  O  O21  1  0.626  0.825  0.050  1.0
  O  O22  1  0.561  0.086  0.170  1.0
  O  O23  1  0.993  0.936  0.184  1.0
  O  O24  1  0.090  0.316  0.219  1.0
  O  O25  1  0.590  0.816  0.281  1.0
  O  O26  1  0.493  0.436  0.316  1.0
  O  O27  1  0.061  0.586  0.330  1.0
  O  O28  1  0.126  0.325  0.450  1.0
  O  O29  1  0.194  0.904  0.485  1.0
  O  O30  1  0.694  0.096  0.515  1.0
  O  O31  1  0.626  0.675  0.550  1.0
  O  O32  1  0.561  0.414  0.670  1.0
  O  O33  1  0.993  0.564  0.684  1.0
  O  O34  1  0.090  0.184  0.719  1.0
  O  O35  1  0.590  0.684  0.781  1.0
  O  O36  1  0.493  0.064  0.816  1.0
  O  O37  1  0.061  0.914  0.830  1.0
  O  O38  1  0.126  0.175  0.950  1.0
  O  O39  1  0.194  0.596  0.985  1.0
[/CIF]
.