The compound described by LiFeP2HO8 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(1), one O(4), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. 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, corners with three equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 trigonal bipyramid. 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 and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 22-48°. 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, corners with two equivalent Li(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 22-52°. 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 bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to 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 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 3-coordinate geometry to one Li(1), one P(2), and one H(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.948
_cell_length_b   8.068
_cell_length_c   7.544
_cell_angle_alpha   90.000
_cell_angle_beta   104.695
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   291.295
_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  0.100  0.370  0.652  1.0
  Li  Li1  1  0.400  0.870  0.848  1.0
  Fe  Fe2  1  0.503  0.496  0.005  1.0
  Fe  Fe3  1  0.997  0.996  0.495  1.0
  P  P4  1  0.130  0.348  0.262  1.0
  P  P5  1  0.370  0.848  0.238  1.0
  P  P6  1  0.627  0.156  0.758  1.0
  P  P7  1  0.873  0.656  0.742  1.0
  H  H8  1  0.549  0.518  0.519  1.0
  H  H9  1  0.951  0.018  0.981  1.0
  O  O10  1  0.122  0.548  0.843  1.0
  O  O11  1  0.040  0.176  0.316  1.0
  O  O12  1  0.160  0.830  0.357  1.0
  O  O13  1  0.256  0.438  0.446  1.0
  O  O14  1  0.378  0.048  0.657  1.0
  O  O15  1  0.521  0.324  0.809  1.0
  O  O16  1  0.244  0.938  0.054  1.0
  O  O17  1  0.340  0.330  0.143  1.0
  O  O18  1  0.652  0.676  0.852  1.0
  O  O19  1  0.748  0.055  0.940  1.0
  O  O20  1  0.460  0.676  0.184  1.0
  O  O21  1  0.622  0.951  0.342  1.0
  O  O22  1  0.752  0.555  0.560  1.0
  O  O23  1  0.848  0.176  0.648  1.0
  O  O24  1  0.979  0.824  0.691  1.0
  O  O25  1  0.878  0.451  0.158  1.0
[/CIF]
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The compound described by LiFeP2HO8 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(1), one O(4), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. 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, corners with three equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 trigonal bipyramid. 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 and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 22-48°. 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, corners with two equivalent Li(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 22-52°. 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 bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to 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 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 3-coordinate geometry to one Li(1), one P(2), and one H(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeP2HO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.948
_cell_length_b   8.068
_cell_length_c   7.544
_cell_angle_alpha   90.000
_cell_angle_beta   104.695
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   291.295
_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  0.100  0.370  0.652  1.0
  Li  Li1  1  0.400  0.870  0.848  1.0
  Fe  Fe2  1  0.503  0.496  0.005  1.0
  Fe  Fe3  1  0.997  0.996  0.495  1.0
  P  P4  1  0.130  0.348  0.262  1.0
  P  P5  1  0.370  0.848  0.238  1.0
  P  P6  1  0.627  0.156  0.758  1.0
  P  P7  1  0.873  0.656  0.742  1.0
  H  H8  1  0.549  0.518  0.519  1.0
  H  H9  1  0.951  0.018  0.981  1.0
  O  O10  1  0.122  0.548  0.843  1.0
  O  O11  1  0.040  0.176  0.316  1.0
  O  O12  1  0.160  0.830  0.357  1.0
  O  O13  1  0.256  0.438  0.446  1.0
  O  O14  1  0.378  0.048  0.657  1.0
  O  O15  1  0.521  0.324  0.809  1.0
  O  O16  1  0.244  0.938  0.054  1.0
  O  O17  1  0.340  0.330  0.143  1.0
  O  O18  1  0.652  0.676  0.852  1.0
  O  O19  1  0.748  0.055  0.940  1.0
  O  O20  1  0.460  0.676  0.184  1.0
  O  O21  1  0.622  0.951  0.342  1.0
  O  O22  1  0.752  0.555  0.560  1.0
  O  O23  1  0.848  0.176  0.648  1.0
  O  O24  1  0.979  0.824  0.691  1.0
  O  O25  1  0.878  0.451  0.158  1.0
[/CIF]
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