The material described by LiFe2(PO4)2 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Fe(1)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 are 74°. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) 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 two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second P site, P(2) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-53°. There are four 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 3-coordinate geometry to two equivalent Fe(1) and one P(1) 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 4-coordinate geometry to one Li(1), two equivalent Fe(1), 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   4.907
_cell_length_b   4.907
_cell_length_c   6.264
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.788
_symmetry_Int_Tables_number   1
_cell_volume   140.051
_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
  Li  Li0  1  0.166  0.834  0.500  1.0
  Fe  Fe1  1  0.500  0.500  0.772  1.0
  Fe  Fe2  1  0.500  0.500  0.228  1.0
  P  P3  1  0.148  0.852  0.000  1.0
  P  P4  1  0.842  0.158  0.500  1.0
  O  O5  1  0.254  0.746  0.797  1.0
  O  O6  1  0.804  0.732  0.000  1.0
  O  O7  1  0.268  0.196  0.000  1.0
  O  O8  1  0.254  0.746  0.203  1.0
  O  O9  1  0.736  0.265  0.301  1.0
  O  O10  1  0.730  0.812  0.500  1.0
  O  O11  1  0.188  0.270  0.500  1.0
  O  O12  1  0.736  0.265  0.699  1.0
[/CIF]
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The material described by LiFe2(PO4)2 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Fe(1)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 are 74°. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) 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 two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second P site, P(2) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-53°. There are four 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 3-coordinate geometry to two equivalent Fe(1) and one P(1) 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 4-coordinate geometry to one Li(1), two equivalent Fe(1), 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   4.907
_cell_length_b   4.907
_cell_length_c   6.264
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.788
_symmetry_Int_Tables_number   1
_cell_volume   140.051
_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
  Li  Li0  1  0.166  0.834  0.500  1.0
  Fe  Fe1  1  0.500  0.500  0.772  1.0
  Fe  Fe2  1  0.500  0.500  0.228  1.0
  P  P3  1  0.148  0.852  0.000  1.0
  P  P4  1  0.842  0.158  0.500  1.0
  O  O5  1  0.254  0.746  0.797  1.0
  O  O6  1  0.804  0.732  0.000  1.0
  O  O7  1  0.268  0.196  0.000  1.0
  O  O8  1  0.254  0.746  0.203  1.0
  O  O9  1  0.736  0.265  0.301  1.0
  O  O10  1  0.730  0.812  0.500  1.0
  O  O11  1  0.188  0.270  0.500  1.0
  O  O12  1  0.736  0.265  0.699  1.0
[/CIF]
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