The crystal structure described by LiFeP3H8O13 crystallizes in the triclinic P-1 space group. The structure consists of two 7439-93-2 atoms inside a FeP3H8O13 framework. In the FeP3H8O13 framework, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share 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 in an octahedral geometry to two equivalent O(10), two equivalent O(12), and two equivalent O(13) atoms. There are three 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(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second P site, P(2) is bonded to one O(11), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the third P site, P(3) is bonded to one O(2), one O(5), one O(8), and one O(9) atom to form corner-sharing PO4 tetrahedra. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(5) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one O(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(10) and one O(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(12) atom. In the fifth H site, H(5) is bonded in a linear geometry to one O(10) and one O(5) atom. In the sixth H site, H(6) is bonded in a linear geometry to one O(13) and one O(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(12) atom. In the eighth H site, H(8) is bonded in a distorted single-bond geometry to one O(11) and one O(13) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar 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 P(1) and one P(3) 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 3-coordinate geometry to one P(1), one H(2), and one H(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one P(3), one H(1), and one H(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one P(3) and one H(6) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one H(3), and one H(5) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one P(2) and one H(8) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one Fe(2), one H(4), and one H(7) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one H(6), and one H(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeP3H8O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.597
_cell_length_b   8.628
_cell_length_c   9.601
_cell_angle_alpha   100.999
_cell_angle_beta   91.126
_cell_angle_gamma   107.116
_symmetry_Int_Tables_number   1
_cell_volume   588.407
_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  0.286  0.598  0.691  1.0
  Li  Li1  1  0.714  0.402  0.309  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  P  P4  1  0.284  0.275  0.940  1.0
  P  P5  1  0.802  0.645  0.757  1.0
  P  P6  1  0.990  0.002  0.780  1.0
  P  P7  1  0.010  0.998  0.220  1.0
  P  P8  1  0.198  0.355  0.243  1.0
  P  P9  1  0.716  0.725  0.060  1.0
  H  H10  1  0.799  0.187  0.948  1.0
  H  H11  1  0.661  0.296  0.964  1.0
  H  H12  1  0.466  0.095  0.770  1.0
  H  H13  1  0.810  0.311  0.632  1.0
  H  H14  1  0.611  0.995  0.754  1.0
  H  H15  1  0.242  0.132  0.581  1.0
  H  H16  1  0.886  0.175  0.545  1.0
  H  H17  1  0.345  0.247  0.474  1.0
  H  H18  1  0.655  0.753  0.526  1.0
  H  H19  1  0.114  0.825  0.455  1.0
  H  H20  1  0.758  0.868  0.419  1.0
  H  H21  1  0.389  0.005  0.246  1.0
  H  H22  1  0.190  0.689  0.368  1.0
  H  H23  1  0.534  0.905  0.230  1.0
  H  H24  1  0.339  0.704  0.036  1.0
  H  H25  1  0.201  0.813  0.052  1.0
  O  O26  1  0.781  0.290  0.007  1.0
  O  O27  1  0.148  0.087  0.911  1.0
  O  O28  1  0.183  0.385  0.891  1.0
  O  O29  1  0.466  0.276  0.882  1.0
  O  O30  1  0.813  0.031  0.825  1.0
  O  O31  1  0.680  0.685  0.889  1.0
  O  O32  1  0.887  0.511  0.778  1.0
  O  O33  1  0.059  0.045  0.643  1.0
  O  O34  1  0.978  0.810  0.778  1.0
  O  O35  1  0.486  0.991  0.715  1.0
  O  O36  1  0.680  0.620  0.625  1.0
  O  O37  1  0.790  0.229  0.541  1.0
  O  O38  1  0.363  0.178  0.541  1.0
  O  O39  1  0.637  0.822  0.459  1.0
  O  O40  1  0.210  0.771  0.459  1.0
  O  O41  1  0.320  0.380  0.375  1.0
  O  O42  1  0.514  0.009  0.285  1.0
  O  O43  1  0.022  0.190  0.222  1.0
  O  O44  1  0.941  0.955  0.357  1.0
  O  O45  1  0.113  0.489  0.222  1.0
  O  O46  1  0.320  0.315  0.111  1.0
  O  O47  1  0.187  0.969  0.175  1.0
  O  O48  1  0.534  0.724  0.118  1.0
  O  O49  1  0.817  0.615  0.109  1.0
  O  O50  1  0.852  0.913  0.089  1.0
  O  O51  1  0.219  0.710  0.993  1.0
[/CIF]
.
The crystal structure described by LiFeP3H8O13 crystallizes in the triclinic P-1 space group. The structure consists of two 7439-93-2 atoms inside a FeP3H8O13 framework. In the FeP3H8O13 framework, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share 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 in an octahedral geometry to two equivalent O(10), two equivalent O(12), and two equivalent O(13) atoms. There are three 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(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second P site, P(2) is bonded to one O(11), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the third P site, P(3) is bonded to one O(2), one O(5), one O(8), and one O(9) atom to form corner-sharing PO4 tetrahedra. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(5) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one O(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(10) and one O(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(12) atom. In the fifth H site, H(5) is bonded in a linear geometry to one O(10) and one O(5) atom. In the sixth H site, H(6) is bonded in a linear geometry to one O(13) and one O(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(12) atom. In the eighth H site, H(8) is bonded in a distorted single-bond geometry to one O(11) and one O(13) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar 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 P(1) and one P(3) 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 3-coordinate geometry to one P(1), one H(2), and one H(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one P(3), one H(1), and one H(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one P(3) and one H(6) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one H(3), and one H(5) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one P(2) and one H(8) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one Fe(2), one H(4), and one H(7) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one H(6), and one H(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeP3H8O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.597
_cell_length_b   8.628
_cell_length_c   9.601
_cell_angle_alpha   100.999
_cell_angle_beta   91.126
_cell_angle_gamma   107.116
_symmetry_Int_Tables_number   1
_cell_volume   588.407
_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  0.286  0.598  0.691  1.0
  Li  Li1  1  0.714  0.402  0.309  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  P  P4  1  0.284  0.275  0.940  1.0
  P  P5  1  0.802  0.645  0.757  1.0
  P  P6  1  0.990  0.002  0.780  1.0
  P  P7  1  0.010  0.998  0.220  1.0
  P  P8  1  0.198  0.355  0.243  1.0
  P  P9  1  0.716  0.725  0.060  1.0
  H  H10  1  0.799  0.187  0.948  1.0
  H  H11  1  0.661  0.296  0.964  1.0
  H  H12  1  0.466  0.095  0.770  1.0
  H  H13  1  0.810  0.311  0.632  1.0
  H  H14  1  0.611  0.995  0.754  1.0
  H  H15  1  0.242  0.132  0.581  1.0
  H  H16  1  0.886  0.175  0.545  1.0
  H  H17  1  0.345  0.247  0.474  1.0
  H  H18  1  0.655  0.753  0.526  1.0
  H  H19  1  0.114  0.825  0.455  1.0
  H  H20  1  0.758  0.868  0.419  1.0
  H  H21  1  0.389  0.005  0.246  1.0
  H  H22  1  0.190  0.689  0.368  1.0
  H  H23  1  0.534  0.905  0.230  1.0
  H  H24  1  0.339  0.704  0.036  1.0
  H  H25  1  0.201  0.813  0.052  1.0
  O  O26  1  0.781  0.290  0.007  1.0
  O  O27  1  0.148  0.087  0.911  1.0
  O  O28  1  0.183  0.385  0.891  1.0
  O  O29  1  0.466  0.276  0.882  1.0
  O  O30  1  0.813  0.031  0.825  1.0
  O  O31  1  0.680  0.685  0.889  1.0
  O  O32  1  0.887  0.511  0.778  1.0
  O  O33  1  0.059  0.045  0.643  1.0
  O  O34  1  0.978  0.810  0.778  1.0
  O  O35  1  0.486  0.991  0.715  1.0
  O  O36  1  0.680  0.620  0.625  1.0
  O  O37  1  0.790  0.229  0.541  1.0
  O  O38  1  0.363  0.178  0.541  1.0
  O  O39  1  0.637  0.822  0.459  1.0
  O  O40  1  0.210  0.771  0.459  1.0
  O  O41  1  0.320  0.380  0.375  1.0
  O  O42  1  0.514  0.009  0.285  1.0
  O  O43  1  0.022  0.190  0.222  1.0
  O  O44  1  0.941  0.955  0.357  1.0
  O  O45  1  0.113  0.489  0.222  1.0
  O  O46  1  0.320  0.315  0.111  1.0
  O  O47  1  0.187  0.969  0.175  1.0
  O  O48  1  0.534  0.724  0.118  1.0
  O  O49  1  0.817  0.615  0.109  1.0
  O  O50  1  0.852  0.913  0.089  1.0
  O  O51  1  0.219  0.710  0.993  1.0
[/CIF]
.