The material described by LiFe2(PO4)3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(6), one O(7), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form FeO6 octahedra that share corners with six equivalent P(2)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(9) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent P(3)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(7), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the second P site, P(2) is bonded to one O(4), one O(8), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the third P site, P(3) is bonded to one O(6), one O(9), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. There are nine inequivalent O sites. In the first O site, O(6) is bonded in a bent 120 degrees geometry to one Li(1) and one P(3) atom. In the second O site, O(7) is bonded in a bent 120 degrees geometry to one Li(1) and one P(1) atom. In the third O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(3) atom. In the eighth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the ninth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.800
_cell_length_b   4.800
_cell_length_c   19.527
_cell_angle_alpha   89.268
_cell_angle_beta   89.268
_cell_angle_gamma   66.897
_symmetry_Int_Tables_number   1
_cell_volume   413.706
_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  1.000  1.000  0.334  1.0
  Li  Li1  1  0.000  0.000  0.666  1.0
  Fe  Fe2  1  0.005  0.005  0.832  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.995  0.995  0.168  1.0
  P  P6  1  0.649  0.649  0.754  1.0
  P  P7  1  0.351  0.351  0.246  1.0
  P  P8  1  0.651  0.651  0.083  1.0
  P  P9  1  0.356  0.356  0.579  1.0
  P  P10  1  0.644  0.644  0.421  1.0
  P  P11  1  0.349  0.349  0.917  1.0
  O  O12  1  0.298  0.778  0.757  1.0
  O  O13  1  0.222  0.702  0.243  1.0
  O  O14  1  0.768  0.768  0.815  1.0
  O  O15  1  0.293  0.774  0.424  1.0
  O  O16  1  0.761  0.761  0.018  1.0
  O  O17  1  0.707  0.226  0.576  1.0
  O  O18  1  0.778  0.298  0.757  1.0
  O  O19  1  0.706  0.221  0.918  1.0
  O  O20  1  0.774  0.293  0.424  1.0
  O  O21  1  0.740  0.740  0.352  1.0
  O  O22  1  0.226  0.707  0.576  1.0
  O  O23  1  0.257  0.257  0.316  1.0
  O  O24  1  0.702  0.222  0.243  1.0
  O  O25  1  0.779  0.294  0.082  1.0
  O  O26  1  0.756  0.756  0.148  1.0
  O  O27  1  0.221  0.706  0.918  1.0
  O  O28  1  0.294  0.779  0.082  1.0
  O  O29  1  0.244  0.244  0.852  1.0
  O  O30  1  0.743  0.743  0.684  1.0
  O  O31  1  0.239  0.239  0.982  1.0
  O  O32  1  0.239  0.239  0.517  1.0
  O  O33  1  0.232  0.232  0.185  1.0
  O  O34  1  0.260  0.260  0.648  1.0
  O  O35  1  0.761  0.761  0.483  1.0
[/CIF]
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The material described by LiFe2(PO4)3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(6), one O(7), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form FeO6 octahedra that share corners with six equivalent P(2)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(9) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent P(3)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(7), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the second P site, P(2) is bonded to one O(4), one O(8), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the third P site, P(3) is bonded to one O(6), one O(9), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. There are nine inequivalent O sites. In the first O site, O(6) is bonded in a bent 120 degrees geometry to one Li(1) and one P(3) atom. In the second O site, O(7) is bonded in a bent 120 degrees geometry to one Li(1) and one P(1) atom. In the third O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(3) atom. In the eighth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the ninth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.800
_cell_length_b   4.800
_cell_length_c   19.527
_cell_angle_alpha   89.268
_cell_angle_beta   89.268
_cell_angle_gamma   66.897
_symmetry_Int_Tables_number   1
_cell_volume   413.706
_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  1.000  1.000  0.334  1.0
  Li  Li1  1  0.000  0.000  0.666  1.0
  Fe  Fe2  1  0.005  0.005  0.832  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.995  0.995  0.168  1.0
  P  P6  1  0.649  0.649  0.754  1.0
  P  P7  1  0.351  0.351  0.246  1.0
  P  P8  1  0.651  0.651  0.083  1.0
  P  P9  1  0.356  0.356  0.579  1.0
  P  P10  1  0.644  0.644  0.421  1.0
  P  P11  1  0.349  0.349  0.917  1.0
  O  O12  1  0.298  0.778  0.757  1.0
  O  O13  1  0.222  0.702  0.243  1.0
  O  O14  1  0.768  0.768  0.815  1.0
  O  O15  1  0.293  0.774  0.424  1.0
  O  O16  1  0.761  0.761  0.018  1.0
  O  O17  1  0.707  0.226  0.576  1.0
  O  O18  1  0.778  0.298  0.757  1.0
  O  O19  1  0.706  0.221  0.918  1.0
  O  O20  1  0.774  0.293  0.424  1.0
  O  O21  1  0.740  0.740  0.352  1.0
  O  O22  1  0.226  0.707  0.576  1.0
  O  O23  1  0.257  0.257  0.316  1.0
  O  O24  1  0.702  0.222  0.243  1.0
  O  O25  1  0.779  0.294  0.082  1.0
  O  O26  1  0.756  0.756  0.148  1.0
  O  O27  1  0.221  0.706  0.918  1.0
  O  O28  1  0.294  0.779  0.082  1.0
  O  O29  1  0.244  0.244  0.852  1.0
  O  O30  1  0.743  0.743  0.684  1.0
  O  O31  1  0.239  0.239  0.982  1.0
  O  O32  1  0.239  0.239  0.517  1.0
  O  O33  1  0.232  0.232  0.185  1.0
  O  O34  1  0.260  0.260  0.648  1.0
  O  O35  1  0.761  0.761  0.483  1.0
[/CIF]
.