The crystal structure described by LiFeP2O7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form distorted LiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. Fe(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with two equivalent Li(1)O4 tetrahedra. In the second P site, P(2) 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(1)O4 tetrahedra and corners with two equivalent Li(1)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) 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 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 bent 150 degrees geometry to one Li(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   5.264
_cell_length_b   7.929
_cell_length_c   7.929
_cell_angle_alpha   115.327
_cell_angle_beta   91.688
_cell_angle_gamma   91.688
_symmetry_Int_Tables_number   1
_cell_volume   298.725
_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
  Fe  Fe0  1  0.203  0.678  0.678  1.0
  Fe  Fe1  1  0.797  0.322  0.322  1.0
  Li  Li2  1  0.000  0.280  0.720  1.0
  Li  Li3  1  0.000  0.720  0.280  1.0
  O  O4  1  0.235  0.120  0.120  1.0
  O  O5  1  0.762  0.712  0.092  1.0
  O  O6  1  0.238  0.288  0.908  1.0
  O  O7  1  0.762  0.092  0.712  1.0
  O  O8  1  0.545  0.397  0.194  1.0
  O  O9  1  0.455  0.603  0.806  1.0
  O  O10  1  0.545  0.194  0.397  1.0
  O  O11  1  0.765  0.880  0.880  1.0
  O  O12  1  0.929  0.761  0.556  1.0
  O  O13  1  0.071  0.239  0.444  1.0
  O  O14  1  0.455  0.806  0.603  1.0
  O  O15  1  0.071  0.444  0.239  1.0
  O  O16  1  0.929  0.556  0.761  1.0
  O  O17  1  0.238  0.908  0.288  1.0
  P  P18  1  0.275  0.105  0.320  1.0
  P  P19  1  0.275  0.320  0.105  1.0
  P  P20  1  0.725  0.680  0.895  1.0
  P  P21  1  0.725  0.895  0.680  1.0
[/CIF]
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The crystal structure described by LiFeP2O7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form distorted LiO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. Fe(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with two equivalent Li(1)O4 tetrahedra. In the second P site, P(2) 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(1)O4 tetrahedra and corners with two equivalent Li(1)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) 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 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 bent 150 degrees geometry to one Li(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   5.264
_cell_length_b   7.929
_cell_length_c   7.929
_cell_angle_alpha   115.327
_cell_angle_beta   91.688
_cell_angle_gamma   91.688
_symmetry_Int_Tables_number   1
_cell_volume   298.725
_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
  Fe  Fe0  1  0.203  0.678  0.678  1.0
  Fe  Fe1  1  0.797  0.322  0.322  1.0
  Li  Li2  1  0.000  0.280  0.720  1.0
  Li  Li3  1  0.000  0.720  0.280  1.0
  O  O4  1  0.235  0.120  0.120  1.0
  O  O5  1  0.762  0.712  0.092  1.0
  O  O6  1  0.238  0.288  0.908  1.0
  O  O7  1  0.762  0.092  0.712  1.0
  O  O8  1  0.545  0.397  0.194  1.0
  O  O9  1  0.455  0.603  0.806  1.0
  O  O10  1  0.545  0.194  0.397  1.0
  O  O11  1  0.765  0.880  0.880  1.0
  O  O12  1  0.929  0.761  0.556  1.0
  O  O13  1  0.071  0.239  0.444  1.0
  O  O14  1  0.455  0.806  0.603  1.0
  O  O15  1  0.071  0.444  0.239  1.0
  O  O16  1  0.929  0.556  0.761  1.0
  O  O17  1  0.238  0.908  0.288  1.0
  P  P18  1  0.275  0.105  0.320  1.0
  P  P19  1  0.275  0.320  0.105  1.0
  P  P20  1  0.725  0.680  0.895  1.0
  P  P21  1  0.725  0.895  0.680  1.0
[/CIF]
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