The crystal structure described by Li2FeP2HO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(5), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and one O(8) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent 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(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-52°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-52°. H(1) is bonded in a linear geometry to one O(4) and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(2), and one H(1) atom. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Li(2), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2FeP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.869
_cell_length_b   7.593
_cell_length_c   8.114
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   104.318
_symmetry_Int_Tables_number   1
_cell_volume   290.670
_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
  Fe  Fe0  1  0.999  0.505  1.000  1.0
  Fe  Fe1  1  0.501  0.995  0.500  1.0
  H  H2  1  0.468  0.487  0.489  1.0
  H  H3  1  0.032  0.013  0.989  1.0
  Li  Li4  1  0.883  0.343  0.633  1.0
  Li  Li5  1  0.617  0.157  0.133  1.0
  Li  Li6  1  0.396  0.841  0.865  1.0
  Li  Li7  1  0.104  0.659  0.365  1.0
  O  O8  1  0.885  0.160  0.455  1.0
  O  O9  1  0.615  0.340  0.955  1.0
  O  O10  1  0.985  0.688  0.821  1.0
  O  O11  1  0.515  0.812  0.321  1.0
  O  O12  1  0.849  0.652  0.175  1.0
  O  O13  1  0.651  0.848  0.675  1.0
  O  O14  1  0.744  0.552  0.559  1.0
  O  O15  1  0.756  0.948  0.059  1.0
  O  O16  1  0.481  0.186  0.679  1.0
  O  O17  1  0.019  0.314  0.179  1.0
  O  O18  1  0.357  0.153  0.324  1.0
  O  O19  1  0.143  0.347  0.824  1.0
  O  O20  1  0.242  0.053  0.940  1.0
  O  O21  1  0.258  0.447  0.440  1.0
  O  O22  1  0.382  0.659  0.045  1.0
  O  O23  1  0.118  0.841  0.545  1.0
  P  P24  1  0.869  0.731  0.652  1.0
  P  P25  1  0.631  0.769  0.152  1.0
  P  P26  1  0.368  0.238  0.845  1.0
  P  P27  1  0.132  0.262  0.345  1.0
[/CIF]
.
The crystal structure described by Li2FeP2HO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(5), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(7), and one O(8) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent 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(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-52°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-52°. H(1) is bonded in a linear geometry to one O(4) and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(2), and one H(1) atom. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Li(2), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2FeP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.869
_cell_length_b   7.593
_cell_length_c   8.114
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   104.318
_symmetry_Int_Tables_number   1
_cell_volume   290.670
_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
  Fe  Fe0  1  0.999  0.505  1.000  1.0
  Fe  Fe1  1  0.501  0.995  0.500  1.0
  H  H2  1  0.468  0.487  0.489  1.0
  H  H3  1  0.032  0.013  0.989  1.0
  Li  Li4  1  0.883  0.343  0.633  1.0
  Li  Li5  1  0.617  0.157  0.133  1.0
  Li  Li6  1  0.396  0.841  0.865  1.0
  Li  Li7  1  0.104  0.659  0.365  1.0
  O  O8  1  0.885  0.160  0.455  1.0
  O  O9  1  0.615  0.340  0.955  1.0
  O  O10  1  0.985  0.688  0.821  1.0
  O  O11  1  0.515  0.812  0.321  1.0
  O  O12  1  0.849  0.652  0.175  1.0
  O  O13  1  0.651  0.848  0.675  1.0
  O  O14  1  0.744  0.552  0.559  1.0
  O  O15  1  0.756  0.948  0.059  1.0
  O  O16  1  0.481  0.186  0.679  1.0
  O  O17  1  0.019  0.314  0.179  1.0
  O  O18  1  0.357  0.153  0.324  1.0
  O  O19  1  0.143  0.347  0.824  1.0
  O  O20  1  0.242  0.053  0.940  1.0
  O  O21  1  0.258  0.447  0.440  1.0
  O  O22  1  0.382  0.659  0.045  1.0
  O  O23  1  0.118  0.841  0.545  1.0
  P  P24  1  0.869  0.731  0.652  1.0
  P  P25  1  0.631  0.769  0.152  1.0
  P  P26  1  0.368  0.238  0.845  1.0
  P  P27  1  0.132  0.262  0.345  1.0
[/CIF]
.