The crystal structure described by LiFe2(PO4)2 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(8) atom. In the second Fe site, Fe(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent Li(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra and corners with three equivalent Li(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra and corners with two equivalent Fe(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate 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 Fe(1), one Fe(2), 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(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one Fe(1) and one P(1) atom. is represented by the CIF file [CIF]
data_LiFe2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.459
_cell_length_b   7.793
_cell_length_c   8.533
_cell_angle_alpha   75.594
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   351.596
_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  0.826  0.641  0.387  1.0
  Li  Li1  1  0.174  0.641  0.887  1.0
  Fe  Fe2  1  0.846  0.055  0.043  1.0
  Fe  Fe3  1  0.331  0.502  0.270  1.0
  Fe  Fe4  1  0.154  0.055  0.543  1.0
  Fe  Fe5  1  0.669  0.502  0.770  1.0
  P  P6  1  0.674  0.751  0.013  1.0
  P  P7  1  0.827  0.253  0.332  1.0
  P  P8  1  0.326  0.751  0.513  1.0
  P  P9  1  0.173  0.253  0.832  1.0
  O  O10  1  0.186  0.100  0.990  1.0
  O  O11  1  0.414  0.674  0.057  1.0
  O  O12  1  0.735  0.190  0.184  1.0
  O  O13  1  0.813  0.789  0.163  1.0
  O  O14  1  0.110  0.291  0.322  1.0
  O  O15  1  0.680  0.417  0.346  1.0
  O  O16  1  0.814  0.100  0.490  1.0
  O  O17  1  0.178  0.626  0.434  1.0
  O  O18  1  0.336  0.942  0.399  1.0
  O  O19  1  0.586  0.674  0.557  1.0
  O  O20  1  0.265  0.190  0.684  1.0
  O  O21  1  0.187  0.789  0.663  1.0
  O  O22  1  0.890  0.291  0.822  1.0
  O  O23  1  0.320  0.417  0.846  1.0
  O  O24  1  0.822  0.626  0.934  1.0
  O  O25  1  0.664  0.942  0.899  1.0
[/CIF]
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The crystal structure described by LiFe2(PO4)2 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(8) atom. In the second Fe site, Fe(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent Li(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra and corners with three equivalent Li(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra and corners with two equivalent Fe(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate 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 Fe(1), one Fe(2), 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(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one Fe(1) and one P(1) atom. is represented by the CIF file [CIF]
data_LiFe2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.459
_cell_length_b   7.793
_cell_length_c   8.533
_cell_angle_alpha   75.594
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   351.596
_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  0.826  0.641  0.387  1.0
  Li  Li1  1  0.174  0.641  0.887  1.0
  Fe  Fe2  1  0.846  0.055  0.043  1.0
  Fe  Fe3  1  0.331  0.502  0.270  1.0
  Fe  Fe4  1  0.154  0.055  0.543  1.0
  Fe  Fe5  1  0.669  0.502  0.770  1.0
  P  P6  1  0.674  0.751  0.013  1.0
  P  P7  1  0.827  0.253  0.332  1.0
  P  P8  1  0.326  0.751  0.513  1.0
  P  P9  1  0.173  0.253  0.832  1.0
  O  O10  1  0.186  0.100  0.990  1.0
  O  O11  1  0.414  0.674  0.057  1.0
  O  O12  1  0.735  0.190  0.184  1.0
  O  O13  1  0.813  0.789  0.163  1.0
  O  O14  1  0.110  0.291  0.322  1.0
  O  O15  1  0.680  0.417  0.346  1.0
  O  O16  1  0.814  0.100  0.490  1.0
  O  O17  1  0.178  0.626  0.434  1.0
  O  O18  1  0.336  0.942  0.399  1.0
  O  O19  1  0.586  0.674  0.557  1.0
  O  O20  1  0.265  0.190  0.684  1.0
  O  O21  1  0.187  0.789  0.663  1.0
  O  O22  1  0.890  0.291  0.822  1.0
  O  O23  1  0.320  0.417  0.846  1.0
  O  O24  1  0.822  0.626  0.934  1.0
  O  O25  1  0.664  0.942  0.899  1.0
[/CIF]
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