The material structure described by LiFeP2O7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 67°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O5 square pyramid, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-55°. There are seven 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(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), 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(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiFeP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.313
_cell_length_b   6.313
_cell_length_c   13.418
_cell_angle_alpha   74.162
_cell_angle_beta   74.162
_cell_angle_gamma   80.326
_symmetry_Int_Tables_number   1
_cell_volume   492.371
_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  0.767  0.019  0.629  1.0
  Li  Li1  1  0.019  0.767  0.129  1.0
  Li  Li2  1  0.233  0.981  0.371  1.0
  Li  Li3  1  0.981  0.233  0.871  1.0
  Fe  Fe4  1  0.597  0.124  0.142  1.0
  Fe  Fe5  1  0.876  0.403  0.358  1.0
  Fe  Fe6  1  0.403  0.876  0.858  1.0
  Fe  Fe7  1  0.124  0.597  0.642  1.0
  P  P8  1  0.246  0.095  0.636  1.0
  P  P9  1  0.333  0.420  0.426  1.0
  P  P10  1  0.580  0.667  0.074  1.0
  P  P11  1  0.095  0.246  0.136  1.0
  P  P12  1  0.667  0.580  0.574  1.0
  P  P13  1  0.905  0.754  0.864  1.0
  P  P14  1  0.754  0.905  0.364  1.0
  P  P15  1  0.420  0.333  0.926  1.0
  O  O16  1  0.533  0.440  0.145  1.0
  O  O17  1  0.984  0.426  0.196  1.0
  O  O18  1  0.190  0.331  0.374  1.0
  O  O19  1  0.612  0.788  0.479  1.0
  O  O20  1  0.215  0.614  0.477  1.0
  O  O21  1  0.614  0.215  0.977  1.0
  O  O22  1  0.728  0.914  0.815  1.0
  O  O23  1  0.386  0.785  0.023  1.0
  O  O24  1  0.467  0.560  0.855  1.0
  O  O25  1  0.016  0.574  0.804  1.0
  O  O26  1  0.112  0.933  0.617  1.0
  O  O27  1  0.669  0.810  0.126  1.0
  O  O28  1  0.212  0.388  0.021  1.0
  O  O29  1  0.331  0.190  0.874  1.0
  O  O30  1  0.560  0.467  0.355  1.0
  O  O31  1  0.388  0.212  0.521  1.0
  O  O32  1  0.788  0.612  0.979  1.0
  O  O33  1  0.440  0.533  0.645  1.0
  O  O34  1  0.574  0.016  0.304  1.0
  O  O35  1  0.933  0.112  0.117  1.0
  O  O36  1  0.810  0.669  0.626  1.0
  O  O37  1  0.272  0.086  0.185  1.0
  O  O38  1  0.888  0.067  0.383  1.0
  O  O39  1  0.426  0.984  0.696  1.0
  O  O40  1  0.067  0.888  0.883  1.0
  O  O41  1  0.785  0.386  0.523  1.0
  O  O42  1  0.914  0.728  0.315  1.0
  O  O43  1  0.086  0.272  0.685  1.0
[/CIF]
.
The material structure described by LiFeP2O7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 67°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O5 square pyramid, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-55°. There are seven 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(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), 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(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_LiFeP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.313
_cell_length_b   6.313
_cell_length_c   13.418
_cell_angle_alpha   74.162
_cell_angle_beta   74.162
_cell_angle_gamma   80.326
_symmetry_Int_Tables_number   1
_cell_volume   492.371
_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  0.767  0.019  0.629  1.0
  Li  Li1  1  0.019  0.767  0.129  1.0
  Li  Li2  1  0.233  0.981  0.371  1.0
  Li  Li3  1  0.981  0.233  0.871  1.0
  Fe  Fe4  1  0.597  0.124  0.142  1.0
  Fe  Fe5  1  0.876  0.403  0.358  1.0
  Fe  Fe6  1  0.403  0.876  0.858  1.0
  Fe  Fe7  1  0.124  0.597  0.642  1.0
  P  P8  1  0.246  0.095  0.636  1.0
  P  P9  1  0.333  0.420  0.426  1.0
  P  P10  1  0.580  0.667  0.074  1.0
  P  P11  1  0.095  0.246  0.136  1.0
  P  P12  1  0.667  0.580  0.574  1.0
  P  P13  1  0.905  0.754  0.864  1.0
  P  P14  1  0.754  0.905  0.364  1.0
  P  P15  1  0.420  0.333  0.926  1.0
  O  O16  1  0.533  0.440  0.145  1.0
  O  O17  1  0.984  0.426  0.196  1.0
  O  O18  1  0.190  0.331  0.374  1.0
  O  O19  1  0.612  0.788  0.479  1.0
  O  O20  1  0.215  0.614  0.477  1.0
  O  O21  1  0.614  0.215  0.977  1.0
  O  O22  1  0.728  0.914  0.815  1.0
  O  O23  1  0.386  0.785  0.023  1.0
  O  O24  1  0.467  0.560  0.855  1.0
  O  O25  1  0.016  0.574  0.804  1.0
  O  O26  1  0.112  0.933  0.617  1.0
  O  O27  1  0.669  0.810  0.126  1.0
  O  O28  1  0.212  0.388  0.021  1.0
  O  O29  1  0.331  0.190  0.874  1.0
  O  O30  1  0.560  0.467  0.355  1.0
  O  O31  1  0.388  0.212  0.521  1.0
  O  O32  1  0.788  0.612  0.979  1.0
  O  O33  1  0.440  0.533  0.645  1.0
  O  O34  1  0.574  0.016  0.304  1.0
  O  O35  1  0.933  0.112  0.117  1.0
  O  O36  1  0.810  0.669  0.626  1.0
  O  O37  1  0.272  0.086  0.185  1.0
  O  O38  1  0.888  0.067  0.383  1.0
  O  O39  1  0.426  0.984  0.696  1.0
  O  O40  1  0.067  0.888  0.883  1.0
  O  O41  1  0.785  0.386  0.523  1.0
  O  O42  1  0.914  0.728  0.315  1.0
  O  O43  1  0.086  0.272  0.685  1.0
[/CIF]
.