The material structure described by Li2Fe2P4H3O16 crystallizes in the triclinic P1 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(10), one O(5), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(16), one O(7), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(15), one O(2), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(14), one O(16), one O(3), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(15), one O(16), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 23-52°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 17-47°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-46°. In the fourth P site, P(4) is bonded to one O(1), one O(13), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-53°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(13) atom. In the third H site, H(3) is bonded in a linear geometry to one O(10) and one O(7) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(2) 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 H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one P(2), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(3), and one H(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Li(2), one Fe(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one P(4) and one H(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one P(1) atom. is represented by the CIF file [CIF]
data_Li2Fe2P4H3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.944
_cell_length_b   7.567
_cell_length_c   8.158
_cell_angle_alpha   90.449
_cell_angle_beta   91.140
_cell_angle_gamma   103.689
_symmetry_Int_Tables_number   1
_cell_volume   296.463
_cell_formula_units_Z   1
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  0.389  0.847  0.129  1.0
  Li  Li1  1  0.599  0.153  0.874  1.0
  Fe  Fe2  1  0.498  0.999  0.502  1.0
  Fe  Fe3  1  0.002  0.500  0.000  1.0
  P  P4  1  0.111  0.252  0.664  1.0
  P  P5  1  0.373  0.236  0.156  1.0
  P  P6  1  0.625  0.757  0.841  1.0
  P  P7  1  0.885  0.751  0.337  1.0
  H  H8  1  0.453  0.480  0.605  1.0
  H  H9  1  0.550  0.515  0.381  1.0
  H  H10  1  0.957  0.979  0.986  1.0
  O  O11  1  0.989  0.700  0.169  1.0
  O  O12  1  0.130  0.843  0.445  1.0
  O  O13  1  0.179  0.368  0.167  1.0
  O  O14  1  0.253  0.437  0.578  1.0
  O  O15  1  0.369  0.669  0.944  1.0
  O  O16  1  0.547  0.816  0.672  1.0
  O  O17  1  0.252  0.059  0.056  1.0
  O  O18  1  0.332  0.139  0.684  1.0
  O  O19  1  0.663  0.863  0.316  1.0
  O  O20  1  0.753  0.941  0.943  1.0
  O  O21  1  0.450  0.187  0.331  1.0
  O  O22  1  0.634  0.335  0.060  1.0
  O  O23  1  0.740  0.565  0.423  1.0
  O  O24  1  0.825  0.632  0.832  1.0
  O  O25  1  0.865  0.158  0.556  1.0
  O  O26  1  0.004  0.300  0.832  1.0
[/CIF]
.
The material structure described by Li2Fe2P4H3O16 crystallizes in the triclinic P1 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(10), one O(5), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(16), one O(7), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(15), one O(2), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(14), one O(16), one O(3), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(15), one O(16), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 23-52°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 17-47°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-46°. In the fourth P site, P(4) is bonded to one O(1), one O(13), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-53°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(13) atom. In the third H site, H(3) is bonded in a linear geometry to one O(10) and one O(7) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(2) 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 H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one P(2), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(3), and one H(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Li(2), one Fe(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one P(4) and one H(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one P(1) atom. is represented by the CIF file [CIF]
data_Li2Fe2P4H3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.944
_cell_length_b   7.567
_cell_length_c   8.158
_cell_angle_alpha   90.449
_cell_angle_beta   91.140
_cell_angle_gamma   103.689
_symmetry_Int_Tables_number   1
_cell_volume   296.463
_cell_formula_units_Z   1
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  0.389  0.847  0.129  1.0
  Li  Li1  1  0.599  0.153  0.874  1.0
  Fe  Fe2  1  0.498  0.999  0.502  1.0
  Fe  Fe3  1  0.002  0.500  0.000  1.0
  P  P4  1  0.111  0.252  0.664  1.0
  P  P5  1  0.373  0.236  0.156  1.0
  P  P6  1  0.625  0.757  0.841  1.0
  P  P7  1  0.885  0.751  0.337  1.0
  H  H8  1  0.453  0.480  0.605  1.0
  H  H9  1  0.550  0.515  0.381  1.0
  H  H10  1  0.957  0.979  0.986  1.0
  O  O11  1  0.989  0.700  0.169  1.0
  O  O12  1  0.130  0.843  0.445  1.0
  O  O13  1  0.179  0.368  0.167  1.0
  O  O14  1  0.253  0.437  0.578  1.0
  O  O15  1  0.369  0.669  0.944  1.0
  O  O16  1  0.547  0.816  0.672  1.0
  O  O17  1  0.252  0.059  0.056  1.0
  O  O18  1  0.332  0.139  0.684  1.0
  O  O19  1  0.663  0.863  0.316  1.0
  O  O20  1  0.753  0.941  0.943  1.0
  O  O21  1  0.450  0.187  0.331  1.0
  O  O22  1  0.634  0.335  0.060  1.0
  O  O23  1  0.740  0.565  0.423  1.0
  O  O24  1  0.825  0.632  0.832  1.0
  O  O25  1  0.865  0.158  0.556  1.0
  O  O26  1  0.004  0.300  0.832  1.0
[/CIF]
.