The material structure described by Li2Fe3(P2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share corners with three equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-71°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(5), one O(7), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 49-67°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 47-64°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), one Fe(1), one Fe(2), and one P(2) atom to form distorted corner-sharing OLiFe2P tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(2) atom. is represented by the CIF card [CIF]
data_Li2Fe3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.612
_cell_length_b   6.914
_cell_length_c   7.421
_cell_angle_alpha   75.211
_cell_angle_beta   81.979
_cell_angle_gamma   67.997
_symmetry_Int_Tables_number   1
_cell_volume   257.867
_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  0.628  0.014  0.689  1.0
  Li  Li1  1  0.372  0.986  0.311  1.0
  Fe  Fe2  1  0.190  0.518  0.310  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.810  0.482  0.690  1.0
  P  P5  1  0.801  0.260  0.347  1.0
  P  P6  1  0.199  0.740  0.653  1.0
  P  P7  1  0.651  0.683  0.070  1.0
  P  P8  1  0.349  0.317  0.930  1.0
  O  O9  1  0.739  0.430  0.146  1.0
  O  O10  1  0.065  0.648  0.544  1.0
  O  O11  1  0.367  0.773  0.143  1.0
  O  O12  1  0.320  0.289  0.142  1.0
  O  O13  1  0.548  0.248  0.448  1.0
  O  O14  1  0.633  0.227  0.857  1.0
  O  O15  1  0.452  0.752  0.552  1.0
  O  O16  1  0.680  0.711  0.858  1.0
  O  O17  1  0.020  0.940  0.718  1.0
  O  O18  1  0.173  0.233  0.854  1.0
  O  O19  1  0.980  0.060  0.282  1.0
  O  O20  1  0.827  0.767  0.146  1.0
  O  O21  1  0.935  0.352  0.456  1.0
  O  O22  1  0.261  0.570  0.854  1.0
[/CIF]
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The material structure described by Li2Fe3(P2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share corners with three equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-71°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(5), one O(7), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 49-67°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 47-64°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), one Fe(1), one Fe(2), and one P(2) atom to form distorted corner-sharing OLiFe2P tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(2) atom. is represented by the CIF card [CIF]
data_Li2Fe3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.612
_cell_length_b   6.914
_cell_length_c   7.421
_cell_angle_alpha   75.211
_cell_angle_beta   81.979
_cell_angle_gamma   67.997
_symmetry_Int_Tables_number   1
_cell_volume   257.867
_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  0.628  0.014  0.689  1.0
  Li  Li1  1  0.372  0.986  0.311  1.0
  Fe  Fe2  1  0.190  0.518  0.310  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.810  0.482  0.690  1.0
  P  P5  1  0.801  0.260  0.347  1.0
  P  P6  1  0.199  0.740  0.653  1.0
  P  P7  1  0.651  0.683  0.070  1.0
  P  P8  1  0.349  0.317  0.930  1.0
  O  O9  1  0.739  0.430  0.146  1.0
  O  O10  1  0.065  0.648  0.544  1.0
  O  O11  1  0.367  0.773  0.143  1.0
  O  O12  1  0.320  0.289  0.142  1.0
  O  O13  1  0.548  0.248  0.448  1.0
  O  O14  1  0.633  0.227  0.857  1.0
  O  O15  1  0.452  0.752  0.552  1.0
  O  O16  1  0.680  0.711  0.858  1.0
  O  O17  1  0.020  0.940  0.718  1.0
  O  O18  1  0.173  0.233  0.854  1.0
  O  O19  1  0.980  0.060  0.282  1.0
  O  O20  1  0.827  0.767  0.146  1.0
  O  O21  1  0.935  0.352  0.456  1.0
  O  O22  1  0.261  0.570  0.854  1.0
[/CIF]
.