The compound described by LiFeP2O7 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(5), one O(6), and one O(7) atom. Fe(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(6), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form corner-sharing PO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Li(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 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.056
_cell_length_b   8.056
_cell_length_c   8.310
_cell_angle_alpha   62.809
_cell_angle_beta   62.809
_cell_angle_gamma   39.537
_symmetry_Int_Tables_number   1
_cell_volume   300.142
_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  0.053  0.406  0.179  1.0
  Li  Li1  1  0.406  0.053  0.679  1.0
  Fe  Fe2  1  0.988  0.010  0.501  1.0
  Fe  Fe3  1  0.010  0.988  0.001  1.0
  P  P4  1  0.750  0.466  0.649  1.0
  P  P5  1  0.466  0.750  0.149  1.0
  P  P6  1  0.533  0.250  0.856  1.0
  P  P7  1  0.250  0.533  0.356  1.0
  O  O8  1  0.702  0.087  0.701  1.0
  O  O9  1  0.490  0.509  0.755  1.0
  O  O10  1  0.730  0.646  0.099  1.0
  O  O11  1  0.701  0.097  0.002  1.0
  O  O12  1  0.270  0.344  0.933  1.0
  O  O13  1  0.646  0.730  0.599  1.0
  O  O14  1  0.097  0.701  0.502  1.0
  O  O15  1  0.329  0.882  0.985  1.0
  O  O16  1  0.087  0.702  0.201  1.0
  O  O17  1  0.509  0.490  0.255  1.0
  O  O18  1  0.254  0.951  0.285  1.0
  O  O19  1  0.882  0.329  0.485  1.0
  O  O20  1  0.951  0.254  0.785  1.0
  O  O21  1  0.344  0.270  0.433  1.0
[/CIF]
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The compound described by LiFeP2O7 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(5), one O(6), and one O(7) atom. Fe(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(6), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form corner-sharing PO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Li(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 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.056
_cell_length_b   8.056
_cell_length_c   8.310
_cell_angle_alpha   62.809
_cell_angle_beta   62.809
_cell_angle_gamma   39.537
_symmetry_Int_Tables_number   1
_cell_volume   300.142
_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  0.053  0.406  0.179  1.0
  Li  Li1  1  0.406  0.053  0.679  1.0
  Fe  Fe2  1  0.988  0.010  0.501  1.0
  Fe  Fe3  1  0.010  0.988  0.001  1.0
  P  P4  1  0.750  0.466  0.649  1.0
  P  P5  1  0.466  0.750  0.149  1.0
  P  P6  1  0.533  0.250  0.856  1.0
  P  P7  1  0.250  0.533  0.356  1.0
  O  O8  1  0.702  0.087  0.701  1.0
  O  O9  1  0.490  0.509  0.755  1.0
  O  O10  1  0.730  0.646  0.099  1.0
  O  O11  1  0.701  0.097  0.002  1.0
  O  O12  1  0.270  0.344  0.933  1.0
  O  O13  1  0.646  0.730  0.599  1.0
  O  O14  1  0.097  0.701  0.502  1.0
  O  O15  1  0.329  0.882  0.985  1.0
  O  O16  1  0.087  0.702  0.201  1.0
  O  O17  1  0.509  0.490  0.255  1.0
  O  O18  1  0.254  0.951  0.285  1.0
  O  O19  1  0.882  0.329  0.485  1.0
  O  O20  1  0.951  0.254  0.785  1.0
  O  O21  1  0.344  0.270  0.433  1.0
[/CIF]
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