The crystal structure described by LiFeP2O7 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) 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)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-52°. There are four 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(1) 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(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.274
_cell_length_c   4.566
_cell_angle_alpha   81.428
_cell_angle_beta   81.428
_cell_angle_gamma   102.431
_symmetry_Int_Tables_number   1
_cell_volume   120.470
_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  0.751  0.249  0.000  1.0
  Fe  Fe1  1  0.126  0.874  0.000  1.0
  P  P2  1  0.253  0.332  0.410  1.0
  P  P3  1  0.668  0.747  0.590  1.0
  O  O4  1  0.128  0.537  0.255  1.0
  O  O5  1  0.073  0.183  0.710  1.0
  O  O6  1  0.349  0.157  0.198  1.0
  O  O7  1  0.526  0.474  0.500  1.0
  O  O8  1  0.817  0.927  0.290  1.0
  O  O9  1  0.463  0.872  0.745  1.0
  O  O10  1  0.843  0.651  0.802  1.0
[/CIF]
.
The crystal structure described by LiFeP2O7 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) 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)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-52°. There are four 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(1) 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(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.274
_cell_length_c   4.566
_cell_angle_alpha   81.428
_cell_angle_beta   81.428
_cell_angle_gamma   102.431
_symmetry_Int_Tables_number   1
_cell_volume   120.470
_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  0.751  0.249  0.000  1.0
  Fe  Fe1  1  0.126  0.874  0.000  1.0
  P  P2  1  0.253  0.332  0.410  1.0
  P  P3  1  0.668  0.747  0.590  1.0
  O  O4  1  0.128  0.537  0.255  1.0
  O  O5  1  0.073  0.183  0.710  1.0
  O  O6  1  0.349  0.157  0.198  1.0
  O  O7  1  0.526  0.474  0.500  1.0
  O  O8  1  0.817  0.927  0.290  1.0
  O  O9  1  0.463  0.872  0.745  1.0
  O  O10  1  0.843  0.651  0.802  1.0
[/CIF]
.