The structure described by Li3Fe(PO4)2 crystallizes in the trigonal R3 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(8), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(6), and two equivalent O(1) atoms. In the third Li site, Li(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(2)O6 octahedra. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(6) atoms. In the fifth Li site, Li(5) is bonded to three equivalent O(5) and three equivalent O(8) atoms to form distorted LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Fe(1)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(5) and three equivalent O(7) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Li(5)O6 octahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Li(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Li(5)O6 octahedra. 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(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. In the second P site, P(2) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-47°. There are eight inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Li(4), and one P(2) atom. In the second O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the third O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(5), one Fe(3), and one P(2) atom. In the fourth O site, O(1) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), two equivalent Li(2), and one P(1) atom. In the fifth O site, O(2) is bonded to one Li(3), two equivalent Li(1), one Fe(2), and one P(2) atom to form distorted face-sharing OLi3FeP trigonal bipyramids. In the sixth O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one P(1) atom. In the seventh O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(1) atom. In the eighth O site, O(5) is bonded to one Li(2), one Li(5), one Fe(1), and one P(1) atom to form distorted edge-sharing OLi2FeP trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.505
_cell_length_b   8.505
_cell_length_c   8.505
_cell_angle_alpha   63.083
_cell_angle_beta   63.083
_cell_angle_gamma   63.082
_symmetry_Int_Tables_number   1
_cell_volume   464.748
_cell_formula_units_Z   3
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  0.244  0.852  0.655  1.0
  Li  Li1  1  0.323  0.814  0.142  1.0
  Li  Li2  1  0.142  0.323  0.814  1.0
  Li  Li3  1  0.008  0.008  0.009  1.0
  Li  Li4  1  0.155  0.154  0.154  1.0
  Li  Li5  1  0.497  0.497  0.497  1.0
  Li  Li6  1  0.852  0.655  0.244  1.0
  Li  Li7  1  0.655  0.243  0.852  1.0
  Li  Li8  1  0.814  0.142  0.323  1.0
  Fe  Fe9  1  0.354  0.354  0.354  1.0
  Fe  Fe10  1  0.855  0.855  0.855  1.0
  Fe  Fe11  1  0.644  0.645  0.644  1.0
  P  P12  1  0.046  0.746  0.453  1.0
  P  P13  1  0.547  0.949  0.247  1.0
  P  P14  1  0.247  0.547  0.949  1.0
  P  P15  1  0.746  0.453  0.046  1.0
  P  P16  1  0.453  0.046  0.746  1.0
  P  P17  1  0.949  0.247  0.547  1.0
  O  O18  1  0.046  0.907  0.270  1.0
  O  O19  1  0.090  0.741  0.935  1.0
  O  O20  1  0.497  0.891  0.671  1.0
  O  O21  1  0.618  0.016  0.801  1.0
  O  O22  1  0.243  0.597  0.424  1.0
  O  O23  1  0.191  0.391  0.973  1.0
  O  O24  1  0.113  0.306  0.509  1.0
  O  O25  1  0.580  0.754  0.402  1.0
  O  O26  1  0.741  0.935  0.091  1.0
  O  O27  1  0.973  0.190  0.391  1.0
  O  O28  1  0.306  0.509  0.113  1.0
  O  O29  1  0.402  0.580  0.754  1.0
  O  O30  1  0.597  0.424  0.243  1.0
  O  O31  1  0.671  0.498  0.891  1.0
  O  O32  1  0.016  0.801  0.618  1.0
  O  O33  1  0.424  0.243  0.597  1.0
  O  O34  1  0.270  0.047  0.908  1.0
  O  O35  1  0.802  0.618  0.016  1.0
  O  O36  1  0.891  0.671  0.498  1.0
  O  O37  1  0.754  0.402  0.580  1.0
  O  O38  1  0.391  0.973  0.191  1.0
  O  O39  1  0.509  0.113  0.306  1.0
  O  O40  1  0.908  0.270  0.046  1.0
  O  O41  1  0.935  0.091  0.741  1.0
[/CIF]
.
The structure described by Li3Fe(PO4)2 crystallizes in the trigonal R3 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(8), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(6), and two equivalent O(1) atoms. In the third Li site, Li(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(2)O6 octahedra. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(6) atoms. In the fifth Li site, Li(5) is bonded to three equivalent O(5) and three equivalent O(8) atoms to form distorted LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Fe(1)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(5) and three equivalent O(7) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Li(5)O6 octahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Li(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Li(5)O6 octahedra. 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(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. In the second P site, P(2) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-47°. There are eight inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Li(4), and one P(2) atom. In the second O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the third O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(5), one Fe(3), and one P(2) atom. In the fourth O site, O(1) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), two equivalent Li(2), and one P(1) atom. In the fifth O site, O(2) is bonded to one Li(3), two equivalent Li(1), one Fe(2), and one P(2) atom to form distorted face-sharing OLi3FeP trigonal bipyramids. In the sixth O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one P(1) atom. In the seventh O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(1) atom. In the eighth O site, O(5) is bonded to one Li(2), one Li(5), one Fe(1), and one P(1) atom to form distorted edge-sharing OLi2FeP trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.505
_cell_length_b   8.505
_cell_length_c   8.505
_cell_angle_alpha   63.083
_cell_angle_beta   63.083
_cell_angle_gamma   63.082
_symmetry_Int_Tables_number   1
_cell_volume   464.748
_cell_formula_units_Z   3
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  0.244  0.852  0.655  1.0
  Li  Li1  1  0.323  0.814  0.142  1.0
  Li  Li2  1  0.142  0.323  0.814  1.0
  Li  Li3  1  0.008  0.008  0.009  1.0
  Li  Li4  1  0.155  0.154  0.154  1.0
  Li  Li5  1  0.497  0.497  0.497  1.0
  Li  Li6  1  0.852  0.655  0.244  1.0
  Li  Li7  1  0.655  0.243  0.852  1.0
  Li  Li8  1  0.814  0.142  0.323  1.0
  Fe  Fe9  1  0.354  0.354  0.354  1.0
  Fe  Fe10  1  0.855  0.855  0.855  1.0
  Fe  Fe11  1  0.644  0.645  0.644  1.0
  P  P12  1  0.046  0.746  0.453  1.0
  P  P13  1  0.547  0.949  0.247  1.0
  P  P14  1  0.247  0.547  0.949  1.0
  P  P15  1  0.746  0.453  0.046  1.0
  P  P16  1  0.453  0.046  0.746  1.0
  P  P17  1  0.949  0.247  0.547  1.0
  O  O18  1  0.046  0.907  0.270  1.0
  O  O19  1  0.090  0.741  0.935  1.0
  O  O20  1  0.497  0.891  0.671  1.0
  O  O21  1  0.618  0.016  0.801  1.0
  O  O22  1  0.243  0.597  0.424  1.0
  O  O23  1  0.191  0.391  0.973  1.0
  O  O24  1  0.113  0.306  0.509  1.0
  O  O25  1  0.580  0.754  0.402  1.0
  O  O26  1  0.741  0.935  0.091  1.0
  O  O27  1  0.973  0.190  0.391  1.0
  O  O28  1  0.306  0.509  0.113  1.0
  O  O29  1  0.402  0.580  0.754  1.0
  O  O30  1  0.597  0.424  0.243  1.0
  O  O31  1  0.671  0.498  0.891  1.0
  O  O32  1  0.016  0.801  0.618  1.0
  O  O33  1  0.424  0.243  0.597  1.0
  O  O34  1  0.270  0.047  0.908  1.0
  O  O35  1  0.802  0.618  0.016  1.0
  O  O36  1  0.891  0.671  0.498  1.0
  O  O37  1  0.754  0.402  0.580  1.0
  O  O38  1  0.391  0.973  0.191  1.0
  O  O39  1  0.509  0.113  0.306  1.0
  O  O40  1  0.908  0.270  0.046  1.0
  O  O41  1  0.935  0.091  0.741  1.0
[/CIF]
.