The compound described by LiFe2(PO4)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a trigonal non-coplanar geometry to one O(3), one O(4), and one O(5) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(7), and one O(8) atom to form distorted FeO5 square pyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Fe(2)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(6), one O(7), and one O(8) atom to form FeO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Fe(1)O5 square pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O5 square pyramids and corners with two equivalent Fe(2)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(2), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O5 square pyramids and corners with three equivalent Fe(2)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(2) 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 150 degrees geometry to one Li(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(2) atom. is represented by the CIF card [CIF]
data_LiFe2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.551
_cell_length_b   5.208
_cell_length_c   7.698
_cell_angle_alpha   88.526
_cell_angle_beta   102.631
_cell_angle_gamma   104.044
_symmetry_Int_Tables_number   1
_cell_volume   172.635
_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  0.312  0.310  0.024  1.0
  Fe  Fe1  1  0.051  0.245  0.390  1.0
  Fe  Fe2  1  0.946  0.767  0.590  1.0
  P  P3  1  0.348  0.813  0.267  1.0
  P  P4  1  0.642  0.177  0.735  1.0
  O  O5  1  0.157  0.641  0.399  1.0
  O  O6  1  0.306  0.079  0.612  1.0
  O  O7  1  0.235  0.070  0.223  1.0
  O  O8  1  0.339  0.649  0.109  1.0
  O  O9  1  0.634  0.299  0.908  1.0
  O  O10  1  0.796  0.940  0.760  1.0
  O  O11  1  0.692  0.907  0.386  1.0
  O  O12  1  0.826  0.388  0.619  1.0
[/CIF]
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The compound described by LiFe2(PO4)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a trigonal non-coplanar geometry to one O(3), one O(4), and one O(5) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(7), and one O(8) atom to form distorted FeO5 square pyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Fe(2)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(6), one O(7), and one O(8) atom to form FeO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Fe(1)O5 square pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O5 square pyramids and corners with two equivalent Fe(2)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(2), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O5 square pyramids and corners with three equivalent Fe(2)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(2) 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 150 degrees geometry to one Li(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(2) atom. is represented by the CIF card [CIF]
data_LiFe2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.551
_cell_length_b   5.208
_cell_length_c   7.698
_cell_angle_alpha   88.526
_cell_angle_beta   102.631
_cell_angle_gamma   104.044
_symmetry_Int_Tables_number   1
_cell_volume   172.635
_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  0.312  0.310  0.024  1.0
  Fe  Fe1  1  0.051  0.245  0.390  1.0
  Fe  Fe2  1  0.946  0.767  0.590  1.0
  P  P3  1  0.348  0.813  0.267  1.0
  P  P4  1  0.642  0.177  0.735  1.0
  O  O5  1  0.157  0.641  0.399  1.0
  O  O6  1  0.306  0.079  0.612  1.0
  O  O7  1  0.235  0.070  0.223  1.0
  O  O8  1  0.339  0.649  0.109  1.0
  O  O9  1  0.634  0.299  0.908  1.0
  O  O10  1  0.796  0.940  0.760  1.0
  O  O11  1  0.692  0.907  0.386  1.0
  O  O12  1  0.826  0.388  0.619  1.0
[/CIF]
.