The material structure described by LiFe2P2HO8 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(8) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra and corners with two equivalent Fe(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(3), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with three equivalent Fe(2)O4 tetrahedra. H(1) is bonded in a distorted single-bond geometry to one O(4) and one O(6) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one P(1), and one H(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. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one P(1), and one H(1) 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(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Li(1), one Fe(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2P2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.170
_cell_length_b   8.487
_cell_length_c   8.767
_cell_angle_alpha   94.007
_cell_angle_beta   97.209
_cell_angle_gamma   106.446
_symmetry_Int_Tables_number   1
_cell_volume   363.766
_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  0.360  0.164  0.659  1.0
  Li  Li1  1  0.640  0.836  0.341  1.0
  Fe  Fe2  1  0.768  0.906  0.727  1.0
  Fe  Fe3  1  0.699  0.384  0.101  1.0
  Fe  Fe4  1  0.232  0.094  0.274  1.0
  Fe  Fe5  1  0.301  0.616  0.899  1.0
  P  P6  1  0.852  0.242  0.431  1.0
  P  P7  1  0.148  0.758  0.569  1.0
  P  P8  1  0.141  0.242  0.932  1.0
  P  P9  1  0.859  0.758  0.068  1.0
  H  H10  1  0.884  0.427  0.627  1.0
  H  H11  1  0.116  0.573  0.373  1.0
  O  O12  1  0.607  0.090  0.366  1.0
  O  O13  1  0.393  0.910  0.634  1.0
  O  O14  1  0.099  0.087  0.817  1.0
  O  O15  1  0.901  0.913  0.183  1.0
  O  O16  1  0.869  0.270  0.956  1.0
  O  O17  1  0.131  0.730  0.044  1.0
  O  O18  1  0.770  0.310  0.588  1.0
  O  O19  1  0.230  0.690  0.412  1.0
  O  O20  1  0.113  0.189  0.469  1.0
  O  O21  1  0.887  0.811  0.531  1.0
  O  O22  1  0.898  0.380  0.323  1.0
  O  O23  1  0.102  0.620  0.677  1.0
  O  O24  1  0.307  0.225  0.091  1.0
  O  O25  1  0.693  0.775  0.909  1.0
  O  O26  1  0.335  0.387  0.864  1.0
  O  O27  1  0.665  0.613  0.136  1.0
[/CIF]
.
The material structure described by LiFe2P2HO8 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(8) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra and corners with two equivalent Fe(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(3), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with three equivalent Fe(2)O4 tetrahedra. H(1) is bonded in a distorted single-bond geometry to one O(4) and one O(6) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one P(1), and one H(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. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one P(1), and one H(1) 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(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Li(1), one Fe(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2P2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.170
_cell_length_b   8.487
_cell_length_c   8.767
_cell_angle_alpha   94.007
_cell_angle_beta   97.209
_cell_angle_gamma   106.446
_symmetry_Int_Tables_number   1
_cell_volume   363.766
_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  0.360  0.164  0.659  1.0
  Li  Li1  1  0.640  0.836  0.341  1.0
  Fe  Fe2  1  0.768  0.906  0.727  1.0
  Fe  Fe3  1  0.699  0.384  0.101  1.0
  Fe  Fe4  1  0.232  0.094  0.274  1.0
  Fe  Fe5  1  0.301  0.616  0.899  1.0
  P  P6  1  0.852  0.242  0.431  1.0
  P  P7  1  0.148  0.758  0.569  1.0
  P  P8  1  0.141  0.242  0.932  1.0
  P  P9  1  0.859  0.758  0.068  1.0
  H  H10  1  0.884  0.427  0.627  1.0
  H  H11  1  0.116  0.573  0.373  1.0
  O  O12  1  0.607  0.090  0.366  1.0
  O  O13  1  0.393  0.910  0.634  1.0
  O  O14  1  0.099  0.087  0.817  1.0
  O  O15  1  0.901  0.913  0.183  1.0
  O  O16  1  0.869  0.270  0.956  1.0
  O  O17  1  0.131  0.730  0.044  1.0
  O  O18  1  0.770  0.310  0.588  1.0
  O  O19  1  0.230  0.690  0.412  1.0
  O  O20  1  0.113  0.189  0.469  1.0
  O  O21  1  0.887  0.811  0.531  1.0
  O  O22  1  0.898  0.380  0.323  1.0
  O  O23  1  0.102  0.620  0.677  1.0
  O  O24  1  0.307  0.225  0.091  1.0
  O  O25  1  0.693  0.775  0.909  1.0
  O  O26  1  0.335  0.387  0.864  1.0
  O  O27  1  0.665  0.613  0.136  1.0
[/CIF]
.