The material described by LiFeP2HO7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(3), one O(5), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(12), one O(14), one O(4), one O(7), and two equivalent O(13) atoms to form distorted LiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(14), one O(7), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(2), one O(3), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the second P site, P(2) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-64°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(13), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-61°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(8) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(11) and one O(12) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(1), one Fe(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(2), and one P(2) atom to form distorted edge-sharing OLi2FeP trigonal pyramids. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one P(2), and one H(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one P(3), and one H(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one P(4), and one H(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to two equivalent Li(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeP2HO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.572
_cell_length_b   8.745
_cell_length_c   9.947
_cell_angle_alpha   89.584
_cell_angle_beta   108.740
_cell_angle_gamma   102.003
_symmetry_Int_Tables_number   1
_cell_volume   528.433
_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  0.281  0.031  0.373  1.0
  Li  Li1  1  0.719  0.969  0.627  1.0
  Li  Li2  1  0.323  0.509  0.878  1.0
  Li  Li3  1  0.677  0.491  0.122  1.0
  Fe  Fe4  1  0.165  0.414  0.311  1.0
  Fe  Fe5  1  0.392  0.973  0.774  1.0
  Fe  Fe6  1  0.835  0.586  0.689  1.0
  Fe  Fe7  1  0.608  0.027  0.226  1.0
  P  P8  1  0.211  0.246  0.639  1.0
  P  P9  1  0.789  0.754  0.361  1.0
  P  P10  1  0.233  0.706  0.555  1.0
  P  P11  1  0.259  0.232  0.073  1.0
  P  P12  1  0.767  0.294  0.445  1.0
  P  P13  1  0.741  0.768  0.927  1.0
  P  P14  1  0.173  0.742  0.127  1.0
  P  P15  1  0.827  0.258  0.873  1.0
  H  H16  1  0.556  0.692  0.486  1.0
  H  H17  1  0.600  0.215  0.004  1.0
  H  H18  1  0.444  0.308  0.514  1.0
  H  H19  1  0.400  0.785  0.996  1.0
  O  O20  1  0.287  0.240  0.500  1.0
  O  O21  1  0.629  0.124  0.425  1.0
  O  O22  1  0.856  0.922  0.320  1.0
  O  O23  1  0.629  0.638  0.250  1.0
  O  O24  1  0.144  0.078  0.680  1.0
  O  O25  1  0.665  0.136  0.758  1.0
  O  O26  1  0.371  0.876  0.575  1.0
  O  O27  1  0.713  0.760  0.500  1.0
  O  O28  1  0.013  0.695  0.421  1.0
  O  O29  1  0.838  0.335  0.314  1.0
  O  O30  1  0.343  0.592  0.501  1.0
  O  O31  1  0.029  0.173  0.944  1.0
  O  O32  1  0.791  0.782  0.785  1.0
  O  O33  1  0.403  0.114  0.059  1.0
  O  O34  1  0.657  0.408  0.499  1.0
  O  O35  1  0.162  0.665  0.686  1.0
  O  O36  1  0.987  0.305  0.579  1.0
  O  O37  1  0.597  0.886  0.941  1.0
  O  O38  1  0.209  0.218  0.215  1.0
  O  O39  1  0.971  0.827  0.056  1.0
  O  O40  1  0.260  0.715  0.001  1.0
  O  O41  1  0.639  0.605  0.950  1.0
  O  O42  1  0.371  0.362  0.750  1.0
  O  O43  1  0.913  0.414  0.823  1.0
  O  O44  1  0.335  0.864  0.242  1.0
  O  O45  1  0.087  0.586  0.177  1.0
  O  O46  1  0.361  0.395  0.050  1.0
  O  O47  1  0.740  0.285  0.999  1.0
[/CIF]
.
The material described by LiFeP2HO7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(3), one O(5), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(12), one O(14), one O(4), one O(7), and two equivalent O(13) atoms to form distorted LiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(14), one O(7), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(2), one O(3), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the second P site, P(2) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-64°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(13), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-61°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(8) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(11) and one O(12) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(1), one Fe(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(2), and one P(2) atom to form distorted edge-sharing OLi2FeP trigonal pyramids. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one P(2), and one H(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one P(3), and one H(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one P(4), and one H(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to two equivalent Li(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeP2HO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.572
_cell_length_b   8.745
_cell_length_c   9.947
_cell_angle_alpha   89.584
_cell_angle_beta   108.740
_cell_angle_gamma   102.003
_symmetry_Int_Tables_number   1
_cell_volume   528.433
_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  0.281  0.031  0.373  1.0
  Li  Li1  1  0.719  0.969  0.627  1.0
  Li  Li2  1  0.323  0.509  0.878  1.0
  Li  Li3  1  0.677  0.491  0.122  1.0
  Fe  Fe4  1  0.165  0.414  0.311  1.0
  Fe  Fe5  1  0.392  0.973  0.774  1.0
  Fe  Fe6  1  0.835  0.586  0.689  1.0
  Fe  Fe7  1  0.608  0.027  0.226  1.0
  P  P8  1  0.211  0.246  0.639  1.0
  P  P9  1  0.789  0.754  0.361  1.0
  P  P10  1  0.233  0.706  0.555  1.0
  P  P11  1  0.259  0.232  0.073  1.0
  P  P12  1  0.767  0.294  0.445  1.0
  P  P13  1  0.741  0.768  0.927  1.0
  P  P14  1  0.173  0.742  0.127  1.0
  P  P15  1  0.827  0.258  0.873  1.0
  H  H16  1  0.556  0.692  0.486  1.0
  H  H17  1  0.600  0.215  0.004  1.0
  H  H18  1  0.444  0.308  0.514  1.0
  H  H19  1  0.400  0.785  0.996  1.0
  O  O20  1  0.287  0.240  0.500  1.0
  O  O21  1  0.629  0.124  0.425  1.0
  O  O22  1  0.856  0.922  0.320  1.0
  O  O23  1  0.629  0.638  0.250  1.0
  O  O24  1  0.144  0.078  0.680  1.0
  O  O25  1  0.665  0.136  0.758  1.0
  O  O26  1  0.371  0.876  0.575  1.0
  O  O27  1  0.713  0.760  0.500  1.0
  O  O28  1  0.013  0.695  0.421  1.0
  O  O29  1  0.838  0.335  0.314  1.0
  O  O30  1  0.343  0.592  0.501  1.0
  O  O31  1  0.029  0.173  0.944  1.0
  O  O32  1  0.791  0.782  0.785  1.0
  O  O33  1  0.403  0.114  0.059  1.0
  O  O34  1  0.657  0.408  0.499  1.0
  O  O35  1  0.162  0.665  0.686  1.0
  O  O36  1  0.987  0.305  0.579  1.0
  O  O37  1  0.597  0.886  0.941  1.0
  O  O38  1  0.209  0.218  0.215  1.0
  O  O39  1  0.971  0.827  0.056  1.0
  O  O40  1  0.260  0.715  0.001  1.0
  O  O41  1  0.639  0.605  0.950  1.0
  O  O42  1  0.371  0.362  0.750  1.0
  O  O43  1  0.913  0.414  0.823  1.0
  O  O44  1  0.335  0.864  0.242  1.0
  O  O45  1  0.087  0.586  0.177  1.0
  O  O46  1  0.361  0.395  0.050  1.0
  O  O47  1  0.740  0.285  0.999  1.0
[/CIF]
.