The crystal structure described by Li4FeP6(H4O11)2 crystallizes in the triclinic P-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(10), one O(3), one O(4), and two equivalent O(11) atoms. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(3), one O(8), and one O(9) atom to form LiO5 square pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. Fe(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second P site, P(2) is bonded to one O(1), one O(5), 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 Li(2)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. In the third P site, P(3) is bonded to one O(11), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O5 square pyramids,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(6) and one O(8) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) and one O(9) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(10) atom. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(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 3-coordinate geometry to one Li(1), one Li(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Fe(1), one H(1), and one H(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one P(3), and one H(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one P(2), and one H(2) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Li(1), one Li(2), one H(3), and one H(4) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one P(3) atom. is represented by the CIF card [CIF]
data_Li4FeP6(H4O11)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.977
_cell_length_b   7.487
_cell_length_c   8.589
_cell_angle_alpha   84.916
_cell_angle_beta   76.350
_cell_angle_gamma   86.036
_symmetry_Int_Tables_number   1
_cell_volume   433.769
_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  0.927  0.648  0.419  1.0
  Li  Li1  1  0.684  0.554  0.759  1.0
  Li  Li2  1  0.316  0.446  0.241  1.0
  Li  Li3  1  0.073  0.352  0.581  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  P  P5  1  0.780  0.979  0.694  1.0
  P  P6  1  0.557  0.789  0.167  1.0
  P  P7  1  0.344  0.709  0.493  1.0
  P  P8  1  0.656  0.291  0.507  1.0
  P  P9  1  0.443  0.211  0.833  1.0
  P  P10  1  0.220  0.021  0.306  1.0
  H  H11  1  0.265  0.761  0.812  1.0
  H  H12  1  0.275  0.731  0.994  1.0
  H  H13  1  0.977  0.614  0.120  1.0
  H  H14  1  0.037  0.587  0.817  1.0
  H  H15  1  0.963  0.413  0.183  1.0
  H  H16  1  0.023  0.386  0.880  1.0
  H  H17  1  0.725  0.269  0.006  1.0
  H  H18  1  0.735  0.239  0.188  1.0
  O  O19  1  0.439  0.983  0.188  1.0
  O  O20  1  0.246  0.910  0.473  1.0
  O  O21  1  0.804  0.785  0.662  1.0
  O  O22  1  0.069  0.934  0.242  1.0
  O  O23  1  0.768  0.820  0.086  1.0
  O  O24  1  0.183  0.773  0.924  1.0
  O  O25  1  0.549  0.721  0.355  1.0
  O  O26  1  0.398  0.683  0.652  1.0
  O  O27  1  0.448  0.660  0.100  1.0
  O  O28  1  0.983  0.474  0.801  1.0
  O  O29  1  0.211  0.577  0.452  1.0
  O  O30  1  0.789  0.423  0.548  1.0
  O  O31  1  0.017  0.526  0.199  1.0
  O  O32  1  0.552  0.340  0.900  1.0
  O  O33  1  0.602  0.317  0.348  1.0
  O  O34  1  0.451  0.279  0.645  1.0
  O  O35  1  0.817  0.227  0.076  1.0
  O  O36  1  0.232  0.180  0.914  1.0
  O  O37  1  0.931  0.066  0.758  1.0
  O  O38  1  0.196  0.215  0.338  1.0
  O  O39  1  0.754  0.090  0.527  1.0
  O  O40  1  0.561  0.017  0.812  1.0
[/CIF]
.
The crystal structure described by Li4FeP6(H4O11)2 crystallizes in the triclinic P-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(10), one O(3), one O(4), and two equivalent O(11) atoms. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(3), one O(8), and one O(9) atom to form LiO5 square pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. Fe(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second P site, P(2) is bonded to one O(1), one O(5), 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 Li(2)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. In the third P site, P(3) is bonded to one O(11), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O5 square pyramids,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(6) and one O(8) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) and one O(9) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(10) atom. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(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 3-coordinate geometry to one Li(1), one Li(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Fe(1), one H(1), and one H(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one P(3), and one H(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one P(2), and one H(2) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Li(1), one Li(2), one H(3), and one H(4) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one P(3) atom. is represented by the CIF card [CIF]
data_Li4FeP6(H4O11)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.977
_cell_length_b   7.487
_cell_length_c   8.589
_cell_angle_alpha   84.916
_cell_angle_beta   76.350
_cell_angle_gamma   86.036
_symmetry_Int_Tables_number   1
_cell_volume   433.769
_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  0.927  0.648  0.419  1.0
  Li  Li1  1  0.684  0.554  0.759  1.0
  Li  Li2  1  0.316  0.446  0.241  1.0
  Li  Li3  1  0.073  0.352  0.581  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  P  P5  1  0.780  0.979  0.694  1.0
  P  P6  1  0.557  0.789  0.167  1.0
  P  P7  1  0.344  0.709  0.493  1.0
  P  P8  1  0.656  0.291  0.507  1.0
  P  P9  1  0.443  0.211  0.833  1.0
  P  P10  1  0.220  0.021  0.306  1.0
  H  H11  1  0.265  0.761  0.812  1.0
  H  H12  1  0.275  0.731  0.994  1.0
  H  H13  1  0.977  0.614  0.120  1.0
  H  H14  1  0.037  0.587  0.817  1.0
  H  H15  1  0.963  0.413  0.183  1.0
  H  H16  1  0.023  0.386  0.880  1.0
  H  H17  1  0.725  0.269  0.006  1.0
  H  H18  1  0.735  0.239  0.188  1.0
  O  O19  1  0.439  0.983  0.188  1.0
  O  O20  1  0.246  0.910  0.473  1.0
  O  O21  1  0.804  0.785  0.662  1.0
  O  O22  1  0.069  0.934  0.242  1.0
  O  O23  1  0.768  0.820  0.086  1.0
  O  O24  1  0.183  0.773  0.924  1.0
  O  O25  1  0.549  0.721  0.355  1.0
  O  O26  1  0.398  0.683  0.652  1.0
  O  O27  1  0.448  0.660  0.100  1.0
  O  O28  1  0.983  0.474  0.801  1.0
  O  O29  1  0.211  0.577  0.452  1.0
  O  O30  1  0.789  0.423  0.548  1.0
  O  O31  1  0.017  0.526  0.199  1.0
  O  O32  1  0.552  0.340  0.900  1.0
  O  O33  1  0.602  0.317  0.348  1.0
  O  O34  1  0.451  0.279  0.645  1.0
  O  O35  1  0.817  0.227  0.076  1.0
  O  O36  1  0.232  0.180  0.914  1.0
  O  O37  1  0.931  0.066  0.758  1.0
  O  O38  1  0.196  0.215  0.338  1.0
  O  O39  1  0.754  0.090  0.527  1.0
  O  O40  1  0.561  0.017  0.812  1.0
[/CIF]
.