The crystal structure described by LiFe2(PO4)2 crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. 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(2), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees 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   5.175
_cell_length_b   5.175
_cell_length_c   6.951
_cell_angle_alpha   88.926
_cell_angle_beta   88.926
_cell_angle_gamma   96.165
_symmetry_Int_Tables_number   1
_cell_volume   184.966
_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  0.501  0.499  0.000  1.0
  Fe  Fe1  1  0.993  0.007  0.000  1.0
  Fe  Fe2  1  0.516  0.484  0.500  1.0
  P  P3  1  0.492  0.994  0.247  1.0
  P  P4  1  0.006  0.508  0.753  1.0
  O  O5  1  0.561  0.293  0.245  1.0
  O  O6  1  0.132  0.434  0.565  1.0
  O  O7  1  0.639  0.884  0.069  1.0
  O  O8  1  0.196  0.925  0.209  1.0
  O  O9  1  0.075  0.804  0.791  1.0
  O  O10  1  0.116  0.361  0.931  1.0
  O  O11  1  0.566  0.868  0.435  1.0
  O  O12  1  0.707  0.439  0.755  1.0
[/CIF]
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The crystal structure described by LiFe2(PO4)2 crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. 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(2), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees 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   5.175
_cell_length_b   5.175
_cell_length_c   6.951
_cell_angle_alpha   88.926
_cell_angle_beta   88.926
_cell_angle_gamma   96.165
_symmetry_Int_Tables_number   1
_cell_volume   184.966
_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  0.501  0.499  0.000  1.0
  Fe  Fe1  1  0.993  0.007  0.000  1.0
  Fe  Fe2  1  0.516  0.484  0.500  1.0
  P  P3  1  0.492  0.994  0.247  1.0
  P  P4  1  0.006  0.508  0.753  1.0
  O  O5  1  0.561  0.293  0.245  1.0
  O  O6  1  0.132  0.434  0.565  1.0
  O  O7  1  0.639  0.884  0.069  1.0
  O  O8  1  0.196  0.925  0.209  1.0
  O  O9  1  0.075  0.804  0.791  1.0
  O  O10  1  0.116  0.361  0.931  1.0
  O  O11  1  0.566  0.868  0.435  1.0
  O  O12  1  0.707  0.439  0.755  1.0
[/CIF]
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