The material described by Li4FeP6(HO2)12 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 see-saw-like geometry to one O(2), one O(4), one O(6), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. Fe(1) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(12), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. In the second P site, P(2) is bonded to one O(10), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 56°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(6), 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,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are six 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(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) 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 single-bond geometry to one O(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(2) 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 Li(2), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Li(1), one H(3), and one H(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Li(2) 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(3) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Fe(1), one H(5), and one H(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one P(1) atom. is represented by the CIF card [CIF]
data_Li4FeP6(HO2)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.200
_cell_length_b   9.146
_cell_length_c   9.550
_cell_angle_alpha   62.018
_cell_angle_beta   71.889
_cell_angle_gamma   70.815
_symmetry_Int_Tables_number   1
_cell_volume   515.195
_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  0.830  0.353  0.874  1.0
  Li  Li1  1  0.370  0.288  0.957  1.0
  Li  Li2  1  0.630  0.712  0.043  1.0
  Li  Li3  1  0.170  0.647  0.126  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  P  P5  1  0.959  0.917  0.771  1.0
  P  P6  1  0.153  0.608  0.715  1.0
  P  P7  1  0.689  0.252  0.641  1.0
  P  P8  1  0.311  0.748  0.359  1.0
  P  P9  1  0.847  0.392  0.285  1.0
  P  P10  1  0.041  0.083  0.229  1.0
  H  H11  1  0.284  0.950  0.999  1.0
  H  H12  1  0.295  0.890  0.869  1.0
  H  H13  1  0.489  0.582  0.848  1.0
  H  H14  1  0.678  0.649  0.735  1.0
  H  H15  1  0.784  0.824  0.417  1.0
  H  H16  1  0.665  0.715  0.407  1.0
  H  H17  1  0.335  0.285  0.593  1.0
  H  H18  1  0.216  0.176  0.583  1.0
  H  H19  1  0.322  0.351  0.265  1.0
  H  H20  1  0.511  0.418  0.152  1.0
  H  H21  1  0.705  0.110  0.131  1.0
  H  H22  1  0.716  0.050  0.001  1.0
  O  O23  1  0.858  0.848  0.946  1.0
  O  O24  1  0.338  0.848  0.974  1.0
  O  O25  1  0.988  0.782  0.696  1.0
  O  O26  1  0.627  0.582  0.848  1.0
  O  O27  1  0.257  0.548  0.852  1.0
  O  O28  1  0.822  0.326  0.674  1.0
  O  O29  1  0.746  0.712  0.477  1.0
  O  O30  1  0.045  0.493  0.714  1.0
  O  O31  1  0.476  0.263  0.729  1.0
  O  O32  1  0.316  0.663  0.549  1.0
  O  O33  1  0.794  0.059  0.664  1.0
  O  O34  1  0.206  0.941  0.336  1.0
  O  O35  1  0.149  0.977  0.724  1.0
  O  O36  1  0.684  0.337  0.451  1.0
  O  O37  1  0.524  0.737  0.271  1.0
  O  O38  1  0.955  0.507  0.286  1.0
  O  O39  1  0.254  0.288  0.523  1.0
  O  O40  1  0.178  0.674  0.326  1.0
  O  O41  1  0.743  0.452  0.148  1.0
  O  O42  1  0.851  0.023  0.276  1.0
  O  O43  1  0.373  0.418  0.152  1.0
  O  O44  1  0.012  0.218  0.304  1.0
  O  O45  1  0.662  0.152  0.026  1.0
  O  O46  1  0.142  0.152  0.054  1.0
[/CIF]
.
The material described by Li4FeP6(HO2)12 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 see-saw-like geometry to one O(2), one O(4), one O(6), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. Fe(1) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(12), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. In the second P site, P(2) is bonded to one O(10), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 56°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(6), 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,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are six 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(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) 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 single-bond geometry to one O(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(2) 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 Li(2), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Li(1), one H(3), and one H(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Li(2) 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(3) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Fe(1), one H(5), and one H(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one P(1) atom. is represented by the CIF card [CIF]
data_Li4FeP6(HO2)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.200
_cell_length_b   9.146
_cell_length_c   9.550
_cell_angle_alpha   62.018
_cell_angle_beta   71.889
_cell_angle_gamma   70.815
_symmetry_Int_Tables_number   1
_cell_volume   515.195
_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  0.830  0.353  0.874  1.0
  Li  Li1  1  0.370  0.288  0.957  1.0
  Li  Li2  1  0.630  0.712  0.043  1.0
  Li  Li3  1  0.170  0.647  0.126  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  P  P5  1  0.959  0.917  0.771  1.0
  P  P6  1  0.153  0.608  0.715  1.0
  P  P7  1  0.689  0.252  0.641  1.0
  P  P8  1  0.311  0.748  0.359  1.0
  P  P9  1  0.847  0.392  0.285  1.0
  P  P10  1  0.041  0.083  0.229  1.0
  H  H11  1  0.284  0.950  0.999  1.0
  H  H12  1  0.295  0.890  0.869  1.0
  H  H13  1  0.489  0.582  0.848  1.0
  H  H14  1  0.678  0.649  0.735  1.0
  H  H15  1  0.784  0.824  0.417  1.0
  H  H16  1  0.665  0.715  0.407  1.0
  H  H17  1  0.335  0.285  0.593  1.0
  H  H18  1  0.216  0.176  0.583  1.0
  H  H19  1  0.322  0.351  0.265  1.0
  H  H20  1  0.511  0.418  0.152  1.0
  H  H21  1  0.705  0.110  0.131  1.0
  H  H22  1  0.716  0.050  0.001  1.0
  O  O23  1  0.858  0.848  0.946  1.0
  O  O24  1  0.338  0.848  0.974  1.0
  O  O25  1  0.988  0.782  0.696  1.0
  O  O26  1  0.627  0.582  0.848  1.0
  O  O27  1  0.257  0.548  0.852  1.0
  O  O28  1  0.822  0.326  0.674  1.0
  O  O29  1  0.746  0.712  0.477  1.0
  O  O30  1  0.045  0.493  0.714  1.0
  O  O31  1  0.476  0.263  0.729  1.0
  O  O32  1  0.316  0.663  0.549  1.0
  O  O33  1  0.794  0.059  0.664  1.0
  O  O34  1  0.206  0.941  0.336  1.0
  O  O35  1  0.149  0.977  0.724  1.0
  O  O36  1  0.684  0.337  0.451  1.0
  O  O37  1  0.524  0.737  0.271  1.0
  O  O38  1  0.955  0.507  0.286  1.0
  O  O39  1  0.254  0.288  0.523  1.0
  O  O40  1  0.178  0.674  0.326  1.0
  O  O41  1  0.743  0.452  0.148  1.0
  O  O42  1  0.851  0.023  0.276  1.0
  O  O43  1  0.373  0.418  0.152  1.0
  O  O44  1  0.012  0.218  0.304  1.0
  O  O45  1  0.662  0.152  0.026  1.0
  O  O46  1  0.142  0.152  0.054  1.0
[/CIF]
.