The material structure described by LiFeP2O7 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(4), one O(6), and two equivalent O(5) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(6), one O(7), and two equivalent O(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent Li(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one P(1) 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(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.279
_cell_length_b   6.708
_cell_length_c   7.086
_cell_angle_alpha   75.443
_cell_angle_beta   65.089
_cell_angle_gamma   81.035
_symmetry_Int_Tables_number   1
_cell_volume   261.579
_cell_formula_units_Z   2
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  0.938  0.327  0.186  1.0
  Li  Li1  1  0.062  0.673  0.814  1.0
  Fe  Fe2  1  0.742  0.188  0.901  1.0
  Fe  Fe3  1  0.258  0.812  0.099  1.0
  P  P4  1  0.226  0.177  0.758  1.0
  P  P5  1  0.365  0.366  0.301  1.0
  P  P6  1  0.635  0.634  0.699  1.0
  P  P7  1  0.774  0.823  0.242  1.0
  O  O8  1  0.946  0.973  0.232  1.0
  O  O9  1  0.385  0.069  0.876  1.0
  O  O10  1  0.402  0.257  0.520  1.0
  O  O11  1  0.187  0.259  0.281  1.0
  O  O12  1  0.063  0.354  0.855  1.0
  O  O13  1  0.620  0.345  0.133  1.0
  O  O14  1  0.699  0.403  0.683  1.0
  O  O15  1  0.301  0.597  0.317  1.0
  O  O16  1  0.380  0.655  0.867  1.0
  O  O17  1  0.937  0.646  0.145  1.0
  O  O18  1  0.813  0.741  0.719  1.0
  O  O19  1  0.598  0.743  0.480  1.0
  O  O20  1  0.615  0.931  0.124  1.0
  O  O21  1  0.054  0.027  0.768  1.0
[/CIF]
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The material structure described by LiFeP2O7 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(4), one O(6), and two equivalent O(5) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(6), one O(7), and two equivalent O(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent Li(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one P(1) 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(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.279
_cell_length_b   6.708
_cell_length_c   7.086
_cell_angle_alpha   75.443
_cell_angle_beta   65.089
_cell_angle_gamma   81.035
_symmetry_Int_Tables_number   1
_cell_volume   261.579
_cell_formula_units_Z   2
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  0.938  0.327  0.186  1.0
  Li  Li1  1  0.062  0.673  0.814  1.0
  Fe  Fe2  1  0.742  0.188  0.901  1.0
  Fe  Fe3  1  0.258  0.812  0.099  1.0
  P  P4  1  0.226  0.177  0.758  1.0
  P  P5  1  0.365  0.366  0.301  1.0
  P  P6  1  0.635  0.634  0.699  1.0
  P  P7  1  0.774  0.823  0.242  1.0
  O  O8  1  0.946  0.973  0.232  1.0
  O  O9  1  0.385  0.069  0.876  1.0
  O  O10  1  0.402  0.257  0.520  1.0
  O  O11  1  0.187  0.259  0.281  1.0
  O  O12  1  0.063  0.354  0.855  1.0
  O  O13  1  0.620  0.345  0.133  1.0
  O  O14  1  0.699  0.403  0.683  1.0
  O  O15  1  0.301  0.597  0.317  1.0
  O  O16  1  0.380  0.655  0.867  1.0
  O  O17  1  0.937  0.646  0.145  1.0
  O  O18  1  0.813  0.741  0.719  1.0
  O  O19  1  0.598  0.743  0.480  1.0
  O  O20  1  0.615  0.931  0.124  1.0
  O  O21  1  0.054  0.027  0.768  1.0
[/CIF]
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