The crystal structure described by Li3Fe2(PO4)3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), one O(9), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-80°. In the second Li site, Li(2) is bonded to one O(6), one O(8), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-80°. In the third Li site, Li(3) is bonded to one O(8), one O(9), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)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(3), one O(6), two equivalent O(2), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Li(3)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(7) atoms to form FeO6 octahedra that share corners with six equivalent P(3)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(5) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(3)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(8), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the second P site, P(2) is bonded to one O(3), one O(9), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-58°. In the third P site, P(3) is bonded to one O(4), one O(6), and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and  a cornercorner with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Fe(3), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(1), and one P(2) 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 distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one P(2) atom. is represented by the CIF file [CIF]
data_Li3Fe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.890
_cell_length_b   4.890
_cell_length_c   18.889
_cell_angle_alpha   89.754
_cell_angle_beta   89.754
_cell_angle_gamma   67.102
_symmetry_Int_Tables_number   1
_cell_volume   416.083
_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  0.673  0.673  0.586  1.0
  Li  Li1  1  0.673  0.673  0.253  1.0
  Li  Li2  1  0.000  0.000  0.334  1.0
  Li  Li3  1  0.327  0.327  0.414  1.0
  Li  Li4  1  1.000  1.000  0.666  1.0
  Li  Li5  1  0.327  0.327  0.747  1.0
  Fe  Fe6  1  0.001  0.001  0.168  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  Fe  Fe8  1  0.999  0.999  0.832  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  P  P10  1  0.351  0.351  0.582  1.0
  P  P11  1  0.651  0.651  0.752  1.0
  P  P12  1  0.649  0.649  0.418  1.0
  P  P13  1  0.349  0.349  0.248  1.0
  P  P14  1  0.652  0.652  0.083  1.0
  P  P15  1  0.348  0.348  0.917  1.0
  O  O16  1  0.300  0.763  0.423  1.0
  O  O17  1  0.302  0.763  0.757  1.0
  O  O18  1  0.237  0.700  0.577  1.0
  O  O19  1  0.766  0.766  0.816  1.0
  O  O20  1  0.234  0.234  0.184  1.0
  O  O21  1  0.698  0.237  0.243  1.0
  O  O22  1  0.236  0.236  0.982  1.0
  O  O23  1  0.760  0.760  0.485  1.0
  O  O24  1  0.754  0.754  0.152  1.0
  O  O25  1  0.700  0.237  0.577  1.0
  O  O26  1  0.237  0.698  0.243  1.0
  O  O27  1  0.700  0.224  0.917  1.0
  O  O28  1  0.300  0.776  0.083  1.0
  O  O29  1  0.748  0.748  0.351  1.0
  O  O30  1  0.246  0.246  0.848  1.0
  O  O31  1  0.776  0.300  0.083  1.0
  O  O32  1  0.763  0.302  0.757  1.0
  O  O33  1  0.240  0.240  0.515  1.0
  O  O34  1  0.224  0.700  0.917  1.0
  O  O35  1  0.763  0.300  0.423  1.0
  O  O36  1  0.746  0.746  0.683  1.0
  O  O37  1  0.252  0.252  0.649  1.0
  O  O38  1  0.764  0.764  0.018  1.0
  O  O39  1  0.254  0.254  0.317  1.0
[/CIF]
.
The crystal structure described by Li3Fe2(PO4)3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), one O(9), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-80°. In the second Li site, Li(2) is bonded to one O(6), one O(8), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-80°. In the third Li site, Li(3) is bonded to one O(8), one O(9), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)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(3), one O(6), two equivalent O(2), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Li(3)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(7) atoms to form FeO6 octahedra that share corners with six equivalent P(3)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(5) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(3)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(8), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the second P site, P(2) is bonded to one O(3), one O(9), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-58°. In the third P site, P(3) is bonded to one O(4), one O(6), and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and  a cornercorner with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Fe(3), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(1), and one P(2) 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 distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one P(2) atom. is represented by the CIF file [CIF]
data_Li3Fe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.890
_cell_length_b   4.890
_cell_length_c   18.889
_cell_angle_alpha   89.754
_cell_angle_beta   89.754
_cell_angle_gamma   67.102
_symmetry_Int_Tables_number   1
_cell_volume   416.083
_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  0.673  0.673  0.586  1.0
  Li  Li1  1  0.673  0.673  0.253  1.0
  Li  Li2  1  0.000  0.000  0.334  1.0
  Li  Li3  1  0.327  0.327  0.414  1.0
  Li  Li4  1  1.000  1.000  0.666  1.0
  Li  Li5  1  0.327  0.327  0.747  1.0
  Fe  Fe6  1  0.001  0.001  0.168  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  Fe  Fe8  1  0.999  0.999  0.832  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  P  P10  1  0.351  0.351  0.582  1.0
  P  P11  1  0.651  0.651  0.752  1.0
  P  P12  1  0.649  0.649  0.418  1.0
  P  P13  1  0.349  0.349  0.248  1.0
  P  P14  1  0.652  0.652  0.083  1.0
  P  P15  1  0.348  0.348  0.917  1.0
  O  O16  1  0.300  0.763  0.423  1.0
  O  O17  1  0.302  0.763  0.757  1.0
  O  O18  1  0.237  0.700  0.577  1.0
  O  O19  1  0.766  0.766  0.816  1.0
  O  O20  1  0.234  0.234  0.184  1.0
  O  O21  1  0.698  0.237  0.243  1.0
  O  O22  1  0.236  0.236  0.982  1.0
  O  O23  1  0.760  0.760  0.485  1.0
  O  O24  1  0.754  0.754  0.152  1.0
  O  O25  1  0.700  0.237  0.577  1.0
  O  O26  1  0.237  0.698  0.243  1.0
  O  O27  1  0.700  0.224  0.917  1.0
  O  O28  1  0.300  0.776  0.083  1.0
  O  O29  1  0.748  0.748  0.351  1.0
  O  O30  1  0.246  0.246  0.848  1.0
  O  O31  1  0.776  0.300  0.083  1.0
  O  O32  1  0.763  0.302  0.757  1.0
  O  O33  1  0.240  0.240  0.515  1.0
  O  O34  1  0.224  0.700  0.917  1.0
  O  O35  1  0.763  0.300  0.423  1.0
  O  O36  1  0.746  0.746  0.683  1.0
  O  O37  1  0.252  0.252  0.649  1.0
  O  O38  1  0.764  0.764  0.018  1.0
  O  O39  1  0.254  0.254  0.317  1.0
[/CIF]
.