The material described by LiFeP3H8O13 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O7 pentagonal bipyramids. In the second Li site, Li(2) is bonded to two equivalent O(10), two equivalent O(7), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Fe(1)O7 pentagonal bipyramids. Fe(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form distorted FeO7 pentagonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Li(2)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Fe(1)O7 pentagonal bipyramids,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Fe(1)O7 pentagonal bipyramids,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(13), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O7 pentagonal bipyramid,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(7) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(8) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(6) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Li(1), one Fe(1), one H(1), and one H(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate 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 water-like geometry to one Li(1), one H(4), and one H(8) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Li(2), one H(2), and one H(5) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Fe(1), one H(6), and one H(7) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one P(3) atom. is represented by the CIF card [CIF]
data_LiFeP3H8O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.123
_cell_length_b   7.694
_cell_length_c   9.965
_cell_angle_alpha   84.029
_cell_angle_beta   74.104
_cell_angle_gamma   78.347
_symmetry_Int_Tables_number   1
_cell_volume   513.737
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.815  0.808  0.762  1.0
  Fe  Fe3  1  0.185  0.192  0.238  1.0
  P  P4  1  0.328  0.806  0.743  1.0
  P  P5  1  0.238  0.806  0.478  1.0
  P  P6  1  0.596  0.462  0.731  1.0
  P  P7  1  0.404  0.538  0.269  1.0
  P  P8  1  0.762  0.194  0.522  1.0
  P  P9  1  0.672  0.194  0.257  1.0
  H  H10  1  0.359  0.982  0.968  1.0
  H  H11  1  0.819  0.818  0.430  1.0
  H  H12  1  0.309  0.864  0.104  1.0
  H  H13  1  0.920  0.741  0.205  1.0
  H  H14  1  0.690  0.694  0.399  1.0
  H  H15  1  0.857  0.663  0.009  1.0
  H  H16  1  0.650  0.626  0.003  1.0
  H  H17  1  0.100  0.660  0.084  1.0
  H  H18  1  0.900  0.340  0.916  1.0
  H  H19  1  0.350  0.374  0.997  1.0
  H  H20  1  0.143  0.337  0.991  1.0
  H  H21  1  0.310  0.306  0.601  1.0
  H  H22  1  0.080  0.259  0.795  1.0
  H  H23  1  0.691  0.136  0.896  1.0
  H  H24  1  0.181  0.182  0.570  1.0
  H  H25  1  0.641  0.018  0.032  1.0
  O  O26  1  0.478  0.878  0.791  1.0
  O  O27  1  0.271  0.986  0.063  1.0
  O  O28  1  0.193  0.960  0.381  1.0
  O  O29  1  0.363  0.860  0.576  1.0
  O  O30  1  0.111  0.854  0.814  1.0
  O  O31  1  0.976  0.748  0.102  1.0
  O  O32  1  0.827  0.714  0.380  1.0
  O  O33  1  0.787  0.626  0.945  1.0
  O  O34  1  0.762  0.565  0.674  1.0
  O  O35  1  0.076  0.713  0.565  1.0
  O  O36  1  0.416  0.655  0.393  1.0
  O  O37  1  0.382  0.590  0.746  1.0
  O  O38  1  0.413  0.652  0.136  1.0
  O  O39  1  0.587  0.348  0.864  1.0
  O  O40  1  0.618  0.410  0.254  1.0
  O  O41  1  0.584  0.345  0.607  1.0
  O  O42  1  0.924  0.287  0.435  1.0
  O  O43  1  0.238  0.435  0.326  1.0
  O  O44  1  0.213  0.374  0.055  1.0
  O  O45  1  0.173  0.286  0.620  1.0
  O  O46  1  0.024  0.252  0.898  1.0
  O  O47  1  0.889  0.146  0.186  1.0
  O  O48  1  0.637  0.140  0.424  1.0
  O  O49  1  0.807  0.040  0.619  1.0
  O  O50  1  0.729  0.014  0.937  1.0
  O  O51  1  0.522  0.122  0.209  1.0
[/CIF]
.
The material described by LiFeP3H8O13 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O7 pentagonal bipyramids. In the second Li site, Li(2) is bonded to two equivalent O(10), two equivalent O(7), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Fe(1)O7 pentagonal bipyramids. Fe(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form distorted FeO7 pentagonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Li(2)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Fe(1)O7 pentagonal bipyramids,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Fe(1)O7 pentagonal bipyramids,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(13), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O7 pentagonal bipyramid,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(7) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(8) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(6) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Li(1), one Fe(1), one H(1), and one H(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate 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 water-like geometry to one Li(1), one H(4), and one H(8) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Li(2), one H(2), and one H(5) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Fe(1), one H(6), and one H(7) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one P(3) atom. is represented by the CIF card [CIF]
data_LiFeP3H8O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.123
_cell_length_b   7.694
_cell_length_c   9.965
_cell_angle_alpha   84.029
_cell_angle_beta   74.104
_cell_angle_gamma   78.347
_symmetry_Int_Tables_number   1
_cell_volume   513.737
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.815  0.808  0.762  1.0
  Fe  Fe3  1  0.185  0.192  0.238  1.0
  P  P4  1  0.328  0.806  0.743  1.0
  P  P5  1  0.238  0.806  0.478  1.0
  P  P6  1  0.596  0.462  0.731  1.0
  P  P7  1  0.404  0.538  0.269  1.0
  P  P8  1  0.762  0.194  0.522  1.0
  P  P9  1  0.672  0.194  0.257  1.0
  H  H10  1  0.359  0.982  0.968  1.0
  H  H11  1  0.819  0.818  0.430  1.0
  H  H12  1  0.309  0.864  0.104  1.0
  H  H13  1  0.920  0.741  0.205  1.0
  H  H14  1  0.690  0.694  0.399  1.0
  H  H15  1  0.857  0.663  0.009  1.0
  H  H16  1  0.650  0.626  0.003  1.0
  H  H17  1  0.100  0.660  0.084  1.0
  H  H18  1  0.900  0.340  0.916  1.0
  H  H19  1  0.350  0.374  0.997  1.0
  H  H20  1  0.143  0.337  0.991  1.0
  H  H21  1  0.310  0.306  0.601  1.0
  H  H22  1  0.080  0.259  0.795  1.0
  H  H23  1  0.691  0.136  0.896  1.0
  H  H24  1  0.181  0.182  0.570  1.0
  H  H25  1  0.641  0.018  0.032  1.0
  O  O26  1  0.478  0.878  0.791  1.0
  O  O27  1  0.271  0.986  0.063  1.0
  O  O28  1  0.193  0.960  0.381  1.0
  O  O29  1  0.363  0.860  0.576  1.0
  O  O30  1  0.111  0.854  0.814  1.0
  O  O31  1  0.976  0.748  0.102  1.0
  O  O32  1  0.827  0.714  0.380  1.0
  O  O33  1  0.787  0.626  0.945  1.0
  O  O34  1  0.762  0.565  0.674  1.0
  O  O35  1  0.076  0.713  0.565  1.0
  O  O36  1  0.416  0.655  0.393  1.0
  O  O37  1  0.382  0.590  0.746  1.0
  O  O38  1  0.413  0.652  0.136  1.0
  O  O39  1  0.587  0.348  0.864  1.0
  O  O40  1  0.618  0.410  0.254  1.0
  O  O41  1  0.584  0.345  0.607  1.0
  O  O42  1  0.924  0.287  0.435  1.0
  O  O43  1  0.238  0.435  0.326  1.0
  O  O44  1  0.213  0.374  0.055  1.0
  O  O45  1  0.173  0.286  0.620  1.0
  O  O46  1  0.024  0.252  0.898  1.0
  O  O47  1  0.889  0.146  0.186  1.0
  O  O48  1  0.637  0.140  0.424  1.0
  O  O49  1  0.807  0.040  0.619  1.0
  O  O50  1  0.729  0.014  0.937  1.0
  O  O51  1  0.522  0.122  0.209  1.0
[/CIF]
.