The material structure described by LiFeP2O7 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(11), one O(6), one O(7), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent P(4)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 67°. In the second Li site, Li(2) is bonded to one O(13), one O(14), one O(2), one O(3), and one O(5) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(14), one O(2), one O(3), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and edges with two equivalent Li(2)O5 square pyramids. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(5), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(12), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-56°. In the second P site, P(2) is bonded to one O(1), one O(12), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-55°. In the third P site, P(3) is bonded to one O(13), one O(14), one O(2), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O5 square pyramids, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the fourth P site, P(4) is bonded to one O(11), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-56°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(3) atom. is represented by the CIF card [CIF]
data_LiFeP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.319
_cell_length_b   6.319
_cell_length_c   13.416
_cell_angle_alpha   74.112
_cell_angle_beta   74.112
_cell_angle_gamma   80.488
_symmetry_Int_Tables_number   1
_cell_volume   493.102
_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  0.765  0.011  0.881  1.0
  Li  Li1  1  0.021  0.769  0.378  1.0
  Li  Li2  1  0.231  0.979  0.622  1.0
  Li  Li3  1  0.989  0.235  0.119  1.0
  Fe  Fe4  1  0.600  0.125  0.392  1.0
  Fe  Fe5  1  0.875  0.400  0.608  1.0
  Fe  Fe6  1  0.403  0.876  0.107  1.0
  Fe  Fe7  1  0.124  0.597  0.893  1.0
  P  P8  1  0.247  0.095  0.885  1.0
  P  P9  1  0.334  0.421  0.675  1.0
  P  P10  1  0.579  0.666  0.325  1.0
  P  P11  1  0.097  0.248  0.386  1.0
  P  P12  1  0.669  0.581  0.823  1.0
  P  P13  1  0.905  0.753  0.115  1.0
  P  P14  1  0.752  0.903  0.614  1.0
  P  P15  1  0.419  0.331  0.177  1.0
  O  O16  1  0.534  0.440  0.395  1.0
  O  O17  1  0.987  0.429  0.445  1.0
  O  O18  1  0.189  0.333  0.624  1.0
  O  O19  1  0.612  0.789  0.728  1.0
  O  O20  1  0.220  0.614  0.726  1.0
  O  O21  1  0.616  0.216  0.226  1.0
  O  O22  1  0.730  0.912  0.062  1.0
  O  O23  1  0.386  0.780  0.274  1.0
  O  O24  1  0.469  0.561  0.104  1.0
  O  O25  1  0.017  0.573  0.054  1.0
  O  O26  1  0.114  0.932  0.866  1.0
  O  O27  1  0.667  0.811  0.376  1.0
  O  O28  1  0.211  0.388  0.272  1.0
  O  O29  1  0.334  0.189  0.124  1.0
  O  O30  1  0.560  0.466  0.605  1.0
  O  O31  1  0.389  0.213  0.770  1.0
  O  O32  1  0.787  0.611  0.230  1.0
  O  O33  1  0.439  0.531  0.896  1.0
  O  O34  1  0.571  0.013  0.555  1.0
  O  O35  1  0.935  0.113  0.367  1.0
  O  O36  1  0.811  0.666  0.876  1.0
  O  O37  1  0.273  0.089  0.435  1.0
  O  O38  1  0.887  0.065  0.633  1.0
  O  O39  1  0.427  0.983  0.946  1.0
  O  O40  1  0.068  0.886  0.134  1.0
  O  O41  1  0.784  0.384  0.774  1.0
  O  O42  1  0.911  0.727  0.565  1.0
  O  O43  1  0.088  0.270  0.938  1.0
[/CIF]
.
The material structure described by LiFeP2O7 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(11), one O(6), one O(7), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent P(4)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 67°. In the second Li site, Li(2) is bonded to one O(13), one O(14), one O(2), one O(3), and one O(5) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(14), one O(2), one O(3), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and edges with two equivalent Li(2)O5 square pyramids. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(5), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(12), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-56°. In the second P site, P(2) is bonded to one O(1), one O(12), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-55°. In the third P site, P(3) is bonded to one O(13), one O(14), one O(2), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O5 square pyramids, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the fourth P site, P(4) is bonded to one O(11), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-56°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(3) atom. is represented by the CIF card [CIF]
data_LiFeP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.319
_cell_length_b   6.319
_cell_length_c   13.416
_cell_angle_alpha   74.112
_cell_angle_beta   74.112
_cell_angle_gamma   80.488
_symmetry_Int_Tables_number   1
_cell_volume   493.102
_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  0.765  0.011  0.881  1.0
  Li  Li1  1  0.021  0.769  0.378  1.0
  Li  Li2  1  0.231  0.979  0.622  1.0
  Li  Li3  1  0.989  0.235  0.119  1.0
  Fe  Fe4  1  0.600  0.125  0.392  1.0
  Fe  Fe5  1  0.875  0.400  0.608  1.0
  Fe  Fe6  1  0.403  0.876  0.107  1.0
  Fe  Fe7  1  0.124  0.597  0.893  1.0
  P  P8  1  0.247  0.095  0.885  1.0
  P  P9  1  0.334  0.421  0.675  1.0
  P  P10  1  0.579  0.666  0.325  1.0
  P  P11  1  0.097  0.248  0.386  1.0
  P  P12  1  0.669  0.581  0.823  1.0
  P  P13  1  0.905  0.753  0.115  1.0
  P  P14  1  0.752  0.903  0.614  1.0
  P  P15  1  0.419  0.331  0.177  1.0
  O  O16  1  0.534  0.440  0.395  1.0
  O  O17  1  0.987  0.429  0.445  1.0
  O  O18  1  0.189  0.333  0.624  1.0
  O  O19  1  0.612  0.789  0.728  1.0
  O  O20  1  0.220  0.614  0.726  1.0
  O  O21  1  0.616  0.216  0.226  1.0
  O  O22  1  0.730  0.912  0.062  1.0
  O  O23  1  0.386  0.780  0.274  1.0
  O  O24  1  0.469  0.561  0.104  1.0
  O  O25  1  0.017  0.573  0.054  1.0
  O  O26  1  0.114  0.932  0.866  1.0
  O  O27  1  0.667  0.811  0.376  1.0
  O  O28  1  0.211  0.388  0.272  1.0
  O  O29  1  0.334  0.189  0.124  1.0
  O  O30  1  0.560  0.466  0.605  1.0
  O  O31  1  0.389  0.213  0.770  1.0
  O  O32  1  0.787  0.611  0.230  1.0
  O  O33  1  0.439  0.531  0.896  1.0
  O  O34  1  0.571  0.013  0.555  1.0
  O  O35  1  0.935  0.113  0.367  1.0
  O  O36  1  0.811  0.666  0.876  1.0
  O  O37  1  0.273  0.089  0.435  1.0
  O  O38  1  0.887  0.065  0.633  1.0
  O  O39  1  0.427  0.983  0.946  1.0
  O  O40  1  0.068  0.886  0.134  1.0
  O  O41  1  0.784  0.384  0.774  1.0
  O  O42  1  0.911  0.727  0.565  1.0
  O  O43  1  0.088  0.270  0.938  1.0
[/CIF]
.