The material described by Li3Fe2(PO4)3 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(16), one O(5), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one Li(5)O4 trigonal pyramid, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-67°. In the second Li site, Li(2) is bonded to one O(17), one O(2), one O(4), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-67°. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(13), one O(14), one O(22), and one O(6) atom. In the fourth Li site, Li(4) is bonded to one O(11), one O(16), one O(19), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-65°. In the fifth Li site, Li(5) is bonded to one O(18), one O(21), one O(23), and one O(8) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-66°. In the sixth Li site, Li(6) is bonded to one O(17), one O(20), one O(24), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-67°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(16), one O(17), one O(21), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one Li(5)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(14), one O(2), one O(22), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(11), one O(13), one O(15), one O(20), one O(23), and one O(3) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one Li(5)O4 trigonal pyramid. In the fourth Fe site, Fe(4) is bonded to one O(18), one O(19), one O(24), one O(4), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra, and  an edgeedge with one Li(5)O4 trigonal pyramid. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one Li(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-49°. In the second P site, P(2) is bonded to one O(13), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-49°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one Li(5)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 19-52°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(17), and one O(18) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and  a cornercorner with one Li(5)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 22-51°. In the fifth P site, P(5) is bonded to one O(12), one O(19), one O(20), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and  a cornercorner with one Li(5)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-47°. In the sixth P site, P(6) is bonded to one O(16), one O(22), one O(23), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and  a cornercorner with one Li(5)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 30-50°. There are twenty-four inequivalent O sites. In the first 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 second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Fe(4), and one P(2) atom to form distorted corner-sharing OLi2FeP tetrahedra. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(3) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(5), one Fe(4), and one P(3) atom to form corner-sharing OLi2FeP tetrahedra. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(6), one Fe(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(4), one Fe(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Fe(3), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(2), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(4), one Fe(1), and one P(6) atom to form distorted corner-sharing OLi2FeP tetrahedra. In the seventeenth O site, O(17) is bonded to one Li(2), one Li(6), one Fe(1), and one P(4) atom to form distorted corner-sharing OLi2FeP tetrahedra. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(4), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one P(5) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(6), one Fe(3), and one P(5) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(1), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Li(3), one Fe(2), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(3), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(6), one Fe(4), and one P(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.050
_cell_length_b   8.413
_cell_length_c   8.417
_cell_angle_alpha   59.808
_cell_angle_beta   117.697
_cell_angle_gamma   117.683
_symmetry_Int_Tables_number   1
_cell_volume   467.635
_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  0.852  0.662  0.919  1.0
  Li  Li1  1  0.858  0.265  0.671  1.0
  Li  Li2  1  0.620  0.808  0.255  1.0
  Li  Li3  1  0.136  0.077  0.733  1.0
  Li  Li4  1  0.135  0.738  0.329  1.0
  Li  Li5  1  0.137  0.326  0.078  1.0
  Fe  Fe6  1  0.953  0.654  0.643  1.0
  Fe  Fe7  1  0.559  0.856  0.850  1.0
  Fe  Fe8  1  0.439  0.149  0.143  1.0
  Fe  Fe9  1  0.044  0.347  0.347  1.0
  P  P10  1  0.756  0.250  0.961  1.0
  P  P11  1  0.746  0.954  0.542  1.0
  P  P12  1  0.749  0.542  0.249  1.0
  P  P13  1  0.247  0.459  0.747  1.0
  P  P14  1  0.251  0.042  0.462  1.0
  P  P15  1  0.242  0.751  0.040  1.0
  O  O16  1  0.804  0.466  0.827  1.0
  O  O17  1  0.739  0.122  0.867  1.0
  O  O18  1  0.586  0.190  0.002  1.0
  O  O19  1  0.898  0.150  0.538  1.0
  O  O20  1  0.729  0.858  0.748  1.0
  O  O21  1  0.797  0.823  0.507  1.0
  O  O22  1  0.804  0.504  0.467  1.0
  O  O23  1  0.905  0.553  0.205  1.0
  O  O24  1  0.911  0.222  0.153  1.0
  O  O25  1  0.414  0.614  0.802  1.0
  O  O26  1  0.269  0.254  0.873  1.0
  O  O27  1  0.425  0.015  0.615  1.0
  O  O28  1  0.576  0.982  0.383  1.0
  O  O29  1  0.713  0.740  0.129  1.0
  O  O30  1  0.586  0.381  0.200  1.0
  O  O31  1  0.092  0.791  0.842  1.0
  O  O32  1  0.092  0.455  0.790  1.0
  O  O33  1  0.190  0.493  0.531  1.0
  O  O34  1  0.191  0.165  0.496  1.0
  O  O35  1  0.269  0.140  0.257  1.0
  O  O36  1  0.110  0.838  0.477  1.0
  O  O37  1  0.418  0.805  0.012  1.0
  O  O38  1  0.259  0.878  0.136  1.0
  O  O39  1  0.191  0.535  0.167  1.0
[/CIF]
.
The material described by Li3Fe2(PO4)3 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(16), one O(5), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one Li(5)O4 trigonal pyramid, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-67°. In the second Li site, Li(2) is bonded to one O(17), one O(2), one O(4), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-67°. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(13), one O(14), one O(22), and one O(6) atom. In the fourth Li site, Li(4) is bonded to one O(11), one O(16), one O(19), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-65°. In the fifth Li site, Li(5) is bonded to one O(18), one O(21), one O(23), and one O(8) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-66°. In the sixth Li site, Li(6) is bonded to one O(17), one O(20), one O(24), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-67°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(16), one O(17), one O(21), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one Li(5)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(14), one O(2), one O(22), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(11), one O(13), one O(15), one O(20), one O(23), and one O(3) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one Li(5)O4 trigonal pyramid. In the fourth Fe site, Fe(4) is bonded to one O(18), one O(19), one O(24), one O(4), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra, and  an edgeedge with one Li(5)O4 trigonal pyramid. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one Li(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-49°. In the second P site, P(2) is bonded to one O(13), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-49°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one Li(5)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 19-52°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(17), and one O(18) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and  a cornercorner with one Li(5)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 22-51°. In the fifth P site, P(5) is bonded to one O(12), one O(19), one O(20), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and  a cornercorner with one Li(5)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-47°. In the sixth P site, P(6) is bonded to one O(16), one O(22), one O(23), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and  a cornercorner with one Li(5)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 30-50°. There are twenty-four inequivalent O sites. In the first 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 second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Fe(4), and one P(2) atom to form distorted corner-sharing OLi2FeP tetrahedra. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(3) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(5), one Fe(4), and one P(3) atom to form corner-sharing OLi2FeP tetrahedra. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(6), one Fe(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(4), one Fe(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Fe(3), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(2), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(4), one Fe(1), and one P(6) atom to form distorted corner-sharing OLi2FeP tetrahedra. In the seventeenth O site, O(17) is bonded to one Li(2), one Li(6), one Fe(1), and one P(4) atom to form distorted corner-sharing OLi2FeP tetrahedra. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(4), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one P(5) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(6), one Fe(3), and one P(5) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(1), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Li(3), one Fe(2), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(3), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(6), one Fe(4), and one P(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.050
_cell_length_b   8.413
_cell_length_c   8.417
_cell_angle_alpha   59.808
_cell_angle_beta   117.697
_cell_angle_gamma   117.683
_symmetry_Int_Tables_number   1
_cell_volume   467.635
_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  0.852  0.662  0.919  1.0
  Li  Li1  1  0.858  0.265  0.671  1.0
  Li  Li2  1  0.620  0.808  0.255  1.0
  Li  Li3  1  0.136  0.077  0.733  1.0
  Li  Li4  1  0.135  0.738  0.329  1.0
  Li  Li5  1  0.137  0.326  0.078  1.0
  Fe  Fe6  1  0.953  0.654  0.643  1.0
  Fe  Fe7  1  0.559  0.856  0.850  1.0
  Fe  Fe8  1  0.439  0.149  0.143  1.0
  Fe  Fe9  1  0.044  0.347  0.347  1.0
  P  P10  1  0.756  0.250  0.961  1.0
  P  P11  1  0.746  0.954  0.542  1.0
  P  P12  1  0.749  0.542  0.249  1.0
  P  P13  1  0.247  0.459  0.747  1.0
  P  P14  1  0.251  0.042  0.462  1.0
  P  P15  1  0.242  0.751  0.040  1.0
  O  O16  1  0.804  0.466  0.827  1.0
  O  O17  1  0.739  0.122  0.867  1.0
  O  O18  1  0.586  0.190  0.002  1.0
  O  O19  1  0.898  0.150  0.538  1.0
  O  O20  1  0.729  0.858  0.748  1.0
  O  O21  1  0.797  0.823  0.507  1.0
  O  O22  1  0.804  0.504  0.467  1.0
  O  O23  1  0.905  0.553  0.205  1.0
  O  O24  1  0.911  0.222  0.153  1.0
  O  O25  1  0.414  0.614  0.802  1.0
  O  O26  1  0.269  0.254  0.873  1.0
  O  O27  1  0.425  0.015  0.615  1.0
  O  O28  1  0.576  0.982  0.383  1.0
  O  O29  1  0.713  0.740  0.129  1.0
  O  O30  1  0.586  0.381  0.200  1.0
  O  O31  1  0.092  0.791  0.842  1.0
  O  O32  1  0.092  0.455  0.790  1.0
  O  O33  1  0.190  0.493  0.531  1.0
  O  O34  1  0.191  0.165  0.496  1.0
  O  O35  1  0.269  0.140  0.257  1.0
  O  O36  1  0.110  0.838  0.477  1.0
  O  O37  1  0.418  0.805  0.012  1.0
  O  O38  1  0.259  0.878  0.136  1.0
  O  O39  1  0.191  0.535  0.167  1.0
[/CIF]
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