The structure described by LiFe2(PO4)2 crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(6) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-79°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second P site, P(2) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted 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 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one P(2) atom. is represented by the CIF file [CIF]
data_LiFe2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.895
_cell_length_b   4.895
_cell_length_c   6.366
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.844
_symmetry_Int_Tables_number   1
_cell_volume   140.582
_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
  Fe  Fe0  1  0.253  0.747  0.740  1.0
  Fe  Fe1  1  0.253  0.747  0.260  1.0
  Li  Li2  1  0.921  0.079  1.000  1.0
  O  O3  1  0.005  0.995  0.702  1.0
  O  O4  1  0.024  0.447  0.500  1.0
  O  O5  1  0.553  0.976  0.500  1.0
  O  O6  1  0.005  0.995  0.298  1.0
  O  O7  1  0.490  0.510  0.198  1.0
  O  O8  1  0.946  0.519  0.000  1.0
  O  O9  1  0.481  0.054  0.000  1.0
  O  O10  1  0.490  0.510  0.802  1.0
  P  P11  1  0.900  0.100  0.500  1.0
  P  P12  1  0.594  0.406  0.000  1.0
[/CIF]
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The structure described by LiFe2(PO4)2 crystallizes in the orthorhombic Pmn2_1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(6) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-79°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second P site, P(2) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted 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 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one P(2) atom. is represented by the CIF file [CIF]
data_LiFe2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.895
_cell_length_b   4.895
_cell_length_c   6.366
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.844
_symmetry_Int_Tables_number   1
_cell_volume   140.582
_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
  Fe  Fe0  1  0.253  0.747  0.740  1.0
  Fe  Fe1  1  0.253  0.747  0.260  1.0
  Li  Li2  1  0.921  0.079  1.000  1.0
  O  O3  1  0.005  0.995  0.702  1.0
  O  O4  1  0.024  0.447  0.500  1.0
  O  O5  1  0.553  0.976  0.500  1.0
  O  O6  1  0.005  0.995  0.298  1.0
  O  O7  1  0.490  0.510  0.198  1.0
  O  O8  1  0.946  0.519  0.000  1.0
  O  O9  1  0.481  0.054  0.000  1.0
  O  O10  1  0.490  0.510  0.802  1.0
  P  P11  1  0.900  0.100  0.500  1.0
  P  P12  1  0.594  0.406  0.000  1.0
[/CIF]
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