The material described by LiFeP2O7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(6) atom. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra and  an edgeedge with one P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent Fe(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) 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(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF file [CIF]
data_LiFeP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.595
_cell_length_b   5.153
_cell_length_c   6.818
_cell_angle_alpha   70.933
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   285.428
_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  0.517  0.738  0.802  1.0
  Li  Li1  1  0.017  0.262  0.198  1.0
  Fe  Fe2  1  0.155  0.806  0.671  1.0
  Fe  Fe3  1  0.655  0.194  0.329  1.0
  P  P4  1  0.813  0.609  0.542  1.0
  P  P5  1  0.209  0.819  0.050  1.0
  P  P6  1  0.709  0.181  0.950  1.0
  P  P7  1  0.313  0.391  0.458  1.0
  O  O8  1  0.669  0.965  0.860  1.0
  O  O9  1  0.321  0.896  0.861  1.0
  O  O10  1  0.971  0.749  0.526  1.0
  O  O11  1  0.672  0.806  0.501  1.0
  O  O12  1  0.307  0.576  0.596  1.0
  O  O13  1  0.571  0.317  0.033  1.0
  O  O14  1  0.801  0.428  0.780  1.0
  O  O15  1  0.301  0.572  0.220  1.0
  O  O16  1  0.071  0.683  0.967  1.0
  O  O17  1  0.807  0.424  0.404  1.0
  O  O18  1  0.172  0.194  0.499  1.0
  O  O19  1  0.471  0.251  0.474  1.0
  O  O20  1  0.821  0.104  0.139  1.0
  O  O21  1  0.169  0.035  0.140  1.0
[/CIF]
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The material described by LiFeP2O7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(6) atom. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra and  an edgeedge with one P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent Fe(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) 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(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF file [CIF]
data_LiFeP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.595
_cell_length_b   5.153
_cell_length_c   6.818
_cell_angle_alpha   70.933
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   285.428
_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  0.517  0.738  0.802  1.0
  Li  Li1  1  0.017  0.262  0.198  1.0
  Fe  Fe2  1  0.155  0.806  0.671  1.0
  Fe  Fe3  1  0.655  0.194  0.329  1.0
  P  P4  1  0.813  0.609  0.542  1.0
  P  P5  1  0.209  0.819  0.050  1.0
  P  P6  1  0.709  0.181  0.950  1.0
  P  P7  1  0.313  0.391  0.458  1.0
  O  O8  1  0.669  0.965  0.860  1.0
  O  O9  1  0.321  0.896  0.861  1.0
  O  O10  1  0.971  0.749  0.526  1.0
  O  O11  1  0.672  0.806  0.501  1.0
  O  O12  1  0.307  0.576  0.596  1.0
  O  O13  1  0.571  0.317  0.033  1.0
  O  O14  1  0.801  0.428  0.780  1.0
  O  O15  1  0.301  0.572  0.220  1.0
  O  O16  1  0.071  0.683  0.967  1.0
  O  O17  1  0.807  0.424  0.404  1.0
  O  O18  1  0.172  0.194  0.499  1.0
  O  O19  1  0.471  0.251  0.474  1.0
  O  O20  1  0.821  0.104  0.139  1.0
  O  O21  1  0.169  0.035  0.140  1.0
[/CIF]
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