The material described by LiFeP2(HO3)2 crystallizes in the tetragonal I-42d space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent P(1)HO3 tetrahedra. P(1) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form distorted PHO3 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. H(1) is bonded in a single-bond geometry to one P(1) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiFeP2(HO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.129
_cell_length_b   9.129
_cell_length_c   9.129
_cell_angle_alpha   107.920
_cell_angle_beta   107.920
_cell_angle_gamma   112.620
_symmetry_Int_Tables_number   1
_cell_volume   584.323
_cell_formula_units_Z   4
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  0.875  0.688  0.313  1.0
  Li  Li1  1  0.375  0.562  0.687  1.0
  Li  Li2  1  0.312  0.625  0.187  1.0
  Li  Li3  1  0.438  0.125  0.813  1.0
  Fe  Fe4  1  0.875  0.407  0.032  1.0
  Fe  Fe5  1  0.375  0.843  0.968  1.0
  Fe  Fe6  1  0.593  0.625  0.468  1.0
  Fe  Fe7  1  0.157  0.125  0.532  1.0
  P  P8  1  0.599  0.297  0.197  1.0
  P  P9  1  0.151  0.848  0.198  1.0
  P  P10  1  0.100  0.402  0.803  1.0
  P  P11  1  0.650  0.953  0.802  1.0
  P  P12  1  0.703  0.900  0.302  1.0
  P  P13  1  0.047  0.849  0.697  1.0
  P  P14  1  0.598  0.401  0.698  1.0
  P  P15  1  0.152  0.350  0.303  1.0
  H  H16  1  0.720  0.278  0.317  1.0
  H  H17  1  0.030  0.847  0.058  1.0
  H  H18  1  0.960  0.403  0.683  1.0
  H  H19  1  0.790  0.972  0.942  1.0
  H  H20  1  0.722  0.040  0.442  1.0
  H  H21  1  0.028  0.970  0.817  1.0
  H  H22  1  0.597  0.280  0.558  1.0
  H  H23  1  0.153  0.210  0.183  1.0
  O  O24  1  0.453  0.107  0.036  1.0
  O  O25  1  0.297  0.833  0.154  1.0
  O  O26  1  0.071  0.417  0.964  1.0
  O  O27  1  0.679  0.143  0.846  1.0
  O  O28  1  0.893  0.929  0.346  1.0
  O  O29  1  0.857  0.703  0.536  1.0
  O  O30  1  0.583  0.547  0.654  1.0
  O  O31  1  0.167  0.321  0.464  1.0
  O  O32  1  0.707  0.421  0.138  1.0
  O  O33  1  0.043  0.680  0.214  1.0
  O  O34  1  0.283  0.570  0.862  1.0
  O  O35  1  0.467  0.829  0.786  1.0
  O  O36  1  0.579  0.717  0.286  1.0
  O  O37  1  0.171  0.957  0.638  1.0
  O  O38  1  0.430  0.293  0.714  1.0
  O  O39  1  0.320  0.533  0.362  1.0
  O  O40  1  0.516  0.380  0.290  1.0
  O  O41  1  0.234  0.025  0.365  1.0
  O  O42  1  0.090  0.225  0.710  1.0
  O  O43  1  0.660  0.870  0.635  1.0
  O  O44  1  0.620  0.910  0.135  1.0
  O  O45  1  0.130  0.766  0.790  1.0
  O  O46  1  0.775  0.484  0.865  1.0
  O  O47  1  0.975  0.340  0.210  1.0
[/CIF]
.
The material described by LiFeP2(HO3)2 crystallizes in the tetragonal I-42d space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent P(1)HO3 tetrahedra. P(1) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form distorted PHO3 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. H(1) is bonded in a single-bond geometry to one P(1) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiFeP2(HO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.129
_cell_length_b   9.129
_cell_length_c   9.129
_cell_angle_alpha   107.920
_cell_angle_beta   107.920
_cell_angle_gamma   112.620
_symmetry_Int_Tables_number   1
_cell_volume   584.323
_cell_formula_units_Z   4
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  0.875  0.688  0.313  1.0
  Li  Li1  1  0.375  0.562  0.687  1.0
  Li  Li2  1  0.312  0.625  0.187  1.0
  Li  Li3  1  0.438  0.125  0.813  1.0
  Fe  Fe4  1  0.875  0.407  0.032  1.0
  Fe  Fe5  1  0.375  0.843  0.968  1.0
  Fe  Fe6  1  0.593  0.625  0.468  1.0
  Fe  Fe7  1  0.157  0.125  0.532  1.0
  P  P8  1  0.599  0.297  0.197  1.0
  P  P9  1  0.151  0.848  0.198  1.0
  P  P10  1  0.100  0.402  0.803  1.0
  P  P11  1  0.650  0.953  0.802  1.0
  P  P12  1  0.703  0.900  0.302  1.0
  P  P13  1  0.047  0.849  0.697  1.0
  P  P14  1  0.598  0.401  0.698  1.0
  P  P15  1  0.152  0.350  0.303  1.0
  H  H16  1  0.720  0.278  0.317  1.0
  H  H17  1  0.030  0.847  0.058  1.0
  H  H18  1  0.960  0.403  0.683  1.0
  H  H19  1  0.790  0.972  0.942  1.0
  H  H20  1  0.722  0.040  0.442  1.0
  H  H21  1  0.028  0.970  0.817  1.0
  H  H22  1  0.597  0.280  0.558  1.0
  H  H23  1  0.153  0.210  0.183  1.0
  O  O24  1  0.453  0.107  0.036  1.0
  O  O25  1  0.297  0.833  0.154  1.0
  O  O26  1  0.071  0.417  0.964  1.0
  O  O27  1  0.679  0.143  0.846  1.0
  O  O28  1  0.893  0.929  0.346  1.0
  O  O29  1  0.857  0.703  0.536  1.0
  O  O30  1  0.583  0.547  0.654  1.0
  O  O31  1  0.167  0.321  0.464  1.0
  O  O32  1  0.707  0.421  0.138  1.0
  O  O33  1  0.043  0.680  0.214  1.0
  O  O34  1  0.283  0.570  0.862  1.0
  O  O35  1  0.467  0.829  0.786  1.0
  O  O36  1  0.579  0.717  0.286  1.0
  O  O37  1  0.171  0.957  0.638  1.0
  O  O38  1  0.430  0.293  0.714  1.0
  O  O39  1  0.320  0.533  0.362  1.0
  O  O40  1  0.516  0.380  0.290  1.0
  O  O41  1  0.234  0.025  0.365  1.0
  O  O42  1  0.090  0.225  0.710  1.0
  O  O43  1  0.660  0.870  0.635  1.0
  O  O44  1  0.620  0.910  0.135  1.0
  O  O45  1  0.130  0.766  0.790  1.0
  O  O46  1  0.775  0.484  0.865  1.0
  O  O47  1  0.975  0.340  0.210  1.0
[/CIF]
.