The material structure described by Li3Fe3(PO4)4 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(10), one O(14), one O(21), one O(7), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  an edgeedge with one Fe(6)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. In the second Li site, Li(2) is bonded to one O(12), one O(17), one O(3), one O(4), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one P(6)O4 tetrahedra, and  an edgeedge with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. In the third Li site, Li(3) is bonded to one O(23), one O(27), one O(28), one O(29), and one O(32) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one P(4)O4 tetrahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the fourth Li site, Li(4) is bonded to one O(16), one O(18), one O(22), one O(28), and one O(32) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one P(3)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. In the fifth Li site, Li(5) is bonded to one O(1), one O(13), one O(19), one O(20), and one O(26) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. In the sixth Li site, Li(6) is bonded to one O(11), one O(12), one O(15), one O(3), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one P(7)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(21), one O(30), and one O(5) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  an edgeedge with one Fe(6)O6 octahedra,  an edgeedge with one P(8)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. In the second Fe site, Fe(2) is bonded to one O(20), one O(24), one O(25), one O(26), and one O(31) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one P(5)O4 tetrahedra, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(17), one O(19), one O(24), and one O(25) atom to form FeO6 octahedra that share  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(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(15), one O(18), one O(22), one O(23), one O(27), and one O(30) atom to form FeO6 octahedra that share  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(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the fifth Fe site, Fe(5) is bonded to one O(11), one O(16), one O(31), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(2), one O(29), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(14), one O(20), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(6)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 33-48°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(18), and one O(19) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-51°. In the third P site, P(3) is bonded to one O(12), one O(13), one O(16), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(6)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-52°. In the fourth P site, P(4) is bonded to one O(21), one O(23), one O(24), and one O(29) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 30-52°. In the fifth P site, P(5) is bonded to one O(25), one O(27), one O(3), and one O(31) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(6)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-51°. In the sixth P site, P(6) is bonded to one O(17), one O(2), one O(26), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-53°. In the seventh P site, P(7) is bonded to one O(15), one O(32), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-53°. In the eighth P site, P(8) is bonded to one O(28), one O(30), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-52°. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(6), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(6), and one P(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(6), and one P(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(5), and one P(8) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(6), and one P(8) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Li(2), one Fe(5), and one P(6) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Li(1), one Fe(6), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(6), one Fe(5), and one P(7) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(6), and one P(7) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(6), one Fe(5), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(6), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(6), one Fe(4), and one P(7) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(5), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(2), one Fe(3), and one P(6) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a T-shaped geometry to one Li(5), one Fe(3), and one P(2) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(2), and one P(1) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(4), and one P(3) atom. In the twenty-third O site, O(23) is bonded in a T-shaped geometry to one Li(3), one Fe(4), and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(4) atom. In the twenty-fifth O site, O(25) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one P(5) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(2), and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(4), and one P(5) atom. In the twenty-eighth O site, O(28) is bonded in a distorted T-shaped geometry to one Li(3), one Li(4), and one P(8) atom. In the twenty-ninth O site, O(29) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(6), and one P(4) atom. In the thirtieth O site, O(30) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(8) atom. In the thirty-first O site, O(31) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(5), and one P(5) atom. In the thirty-second O site, O(32) is bonded in a distorted trigonal planar geometry to one Li(3), one Li(4), and one P(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.676
_cell_length_b   8.022
_cell_length_c   10.058
_cell_angle_alpha   90.492
_cell_angle_beta   94.870
_cell_angle_gamma   89.703
_symmetry_Int_Tables_number   1
_cell_volume   617.087
_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  0.112  0.358  0.795  1.0
  Li  Li1  1  0.906  0.634  0.208  1.0
  Li  Li2  1  0.593  0.134  0.542  1.0
  Li  Li3  1  0.406  0.864  0.455  1.0
  Li  Li4  1  0.392  0.859  0.955  1.0
  Li  Li5  1  0.094  0.362  0.296  1.0
  Fe  Fe6  1  0.899  0.641  0.703  1.0
  Fe  Fe7  1  0.604  0.144  0.053  1.0
  Fe  Fe8  1  0.491  0.508  0.002  1.0
  Fe  Fe9  1  0.479  0.491  0.498  1.0
  Fe  Fe10  1  0.019  0.990  0.252  1.0
  Fe  Fe11  1  0.012  0.015  0.746  1.0
  P  P12  1  0.204  0.198  0.021  1.0
  P  P13  1  0.301  0.696  0.731  1.0
  P  P14  1  0.298  0.686  0.233  1.0
  P  P15  1  0.698  0.305  0.765  1.0
  P  P16  1  0.697  0.313  0.273  1.0
  P  P17  1  0.796  0.805  0.988  1.0
  P  P18  1  0.199  0.188  0.514  1.0
  P  P19  1  0.806  0.816  0.477  1.0
  O  O20  1  0.242  0.871  0.774  1.0
  O  O21  1  0.875  0.799  0.848  1.0
  O  O22  1  0.848  0.430  0.281  1.0
  O  O23  1  0.902  0.807  0.349  1.0
  O  O24  1  0.947  0.857  0.600  1.0
  O  O25  1  0.945  0.858  0.091  1.0
  O  O26  1  0.063  0.143  0.909  1.0
  O  O27  1  0.052  0.129  0.405  1.0
  O  O28  1  0.110  0.201  0.647  1.0
  O  O29  1  0.141  0.576  0.721  1.0
  O  O30  1  0.117  0.189  0.153  1.0
  O  O31  1  0.146  0.568  0.221  1.0
  O  O32  1  0.391  0.692  0.100  1.0
  O  O33  1  0.263  0.375  0.979  1.0
  O  O34  1  0.250  0.366  0.471  1.0
  O  O35  1  0.247  0.868  0.273  1.0
  O  O36  1  0.726  0.633  0.026  1.0
  O  O37  1  0.385  0.691  0.597  1.0
  O  O38  1  0.440  0.639  0.843  1.0
  O  O39  1  0.364  0.079  0.027  1.0
  O  O40  1  0.851  0.431  0.780  1.0
  O  O41  1  0.447  0.633  0.342  1.0
  O  O42  1  0.553  0.362  0.660  1.0
  O  O43  1  0.616  0.305  0.905  1.0
  O  O44  1  0.555  0.350  0.149  1.0
  O  O45  1  0.646  0.936  0.974  1.0
  O  O46  1  0.601  0.305  0.400  1.0
  O  O47  1  0.652  0.930  0.467  1.0
  O  O48  1  0.764  0.132  0.727  1.0
  O  O49  1  0.758  0.635  0.528  1.0
  O  O50  1  0.750  0.132  0.219  1.0
  O  O51  1  0.353  0.070  0.528  1.0
[/CIF]
.
The material structure described by Li3Fe3(PO4)4 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(10), one O(14), one O(21), one O(7), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  an edgeedge with one Fe(6)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. In the second Li site, Li(2) is bonded to one O(12), one O(17), one O(3), one O(4), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one P(6)O4 tetrahedra, and  an edgeedge with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. In the third Li site, Li(3) is bonded to one O(23), one O(27), one O(28), one O(29), and one O(32) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one P(4)O4 tetrahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the fourth Li site, Li(4) is bonded to one O(16), one O(18), one O(22), one O(28), and one O(32) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one P(3)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. In the fifth Li site, Li(5) is bonded to one O(1), one O(13), one O(19), one O(20), and one O(26) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. In the sixth Li site, Li(6) is bonded to one O(11), one O(12), one O(15), one O(3), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one P(7)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(21), one O(30), and one O(5) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  an edgeedge with one Fe(6)O6 octahedra,  an edgeedge with one P(8)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. In the second Fe site, Fe(2) is bonded to one O(20), one O(24), one O(25), one O(26), and one O(31) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one P(5)O4 tetrahedra, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(17), one O(19), one O(24), and one O(25) atom to form FeO6 octahedra that share  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(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(15), one O(18), one O(22), one O(23), one O(27), and one O(30) atom to form FeO6 octahedra that share  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(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the fifth Fe site, Fe(5) is bonded to one O(11), one O(16), one O(31), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(2), one O(29), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(14), one O(20), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(6)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 33-48°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(18), and one O(19) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-51°. In the third P site, P(3) is bonded to one O(12), one O(13), one O(16), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(6)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-52°. In the fourth P site, P(4) is bonded to one O(21), one O(23), one O(24), and one O(29) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 30-52°. In the fifth P site, P(5) is bonded to one O(25), one O(27), one O(3), and one O(31) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(6)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-51°. In the sixth P site, P(6) is bonded to one O(17), one O(2), one O(26), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-53°. In the seventh P site, P(7) is bonded to one O(15), one O(32), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-53°. In the eighth P site, P(8) is bonded to one O(28), one O(30), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-52°. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(6), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(6), and one P(6) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(6), and one P(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(5), and one P(8) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(6), and one P(8) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Li(2), one Fe(5), and one P(6) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Li(1), one Fe(6), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(6), one Fe(5), and one P(7) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(6), and one P(7) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(6), one Fe(5), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(6), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(6), one Fe(4), and one P(7) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(5), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(2), one Fe(3), and one P(6) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a T-shaped geometry to one Li(5), one Fe(3), and one P(2) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(2), and one P(1) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(4), and one P(3) atom. In the twenty-third O site, O(23) is bonded in a T-shaped geometry to one Li(3), one Fe(4), and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(4) atom. In the twenty-fifth O site, O(25) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one P(5) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(2), and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(4), and one P(5) atom. In the twenty-eighth O site, O(28) is bonded in a distorted T-shaped geometry to one Li(3), one Li(4), and one P(8) atom. In the twenty-ninth O site, O(29) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(6), and one P(4) atom. In the thirtieth O site, O(30) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(8) atom. In the thirty-first O site, O(31) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(5), and one P(5) atom. In the thirty-second O site, O(32) is bonded in a distorted trigonal planar geometry to one Li(3), one Li(4), and one P(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.676
_cell_length_b   8.022
_cell_length_c   10.058
_cell_angle_alpha   90.492
_cell_angle_beta   94.870
_cell_angle_gamma   89.703
_symmetry_Int_Tables_number   1
_cell_volume   617.087
_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  0.112  0.358  0.795  1.0
  Li  Li1  1  0.906  0.634  0.208  1.0
  Li  Li2  1  0.593  0.134  0.542  1.0
  Li  Li3  1  0.406  0.864  0.455  1.0
  Li  Li4  1  0.392  0.859  0.955  1.0
  Li  Li5  1  0.094  0.362  0.296  1.0
  Fe  Fe6  1  0.899  0.641  0.703  1.0
  Fe  Fe7  1  0.604  0.144  0.053  1.0
  Fe  Fe8  1  0.491  0.508  0.002  1.0
  Fe  Fe9  1  0.479  0.491  0.498  1.0
  Fe  Fe10  1  0.019  0.990  0.252  1.0
  Fe  Fe11  1  0.012  0.015  0.746  1.0
  P  P12  1  0.204  0.198  0.021  1.0
  P  P13  1  0.301  0.696  0.731  1.0
  P  P14  1  0.298  0.686  0.233  1.0
  P  P15  1  0.698  0.305  0.765  1.0
  P  P16  1  0.697  0.313  0.273  1.0
  P  P17  1  0.796  0.805  0.988  1.0
  P  P18  1  0.199  0.188  0.514  1.0
  P  P19  1  0.806  0.816  0.477  1.0
  O  O20  1  0.242  0.871  0.774  1.0
  O  O21  1  0.875  0.799  0.848  1.0
  O  O22  1  0.848  0.430  0.281  1.0
  O  O23  1  0.902  0.807  0.349  1.0
  O  O24  1  0.947  0.857  0.600  1.0
  O  O25  1  0.945  0.858  0.091  1.0
  O  O26  1  0.063  0.143  0.909  1.0
  O  O27  1  0.052  0.129  0.405  1.0
  O  O28  1  0.110  0.201  0.647  1.0
  O  O29  1  0.141  0.576  0.721  1.0
  O  O30  1  0.117  0.189  0.153  1.0
  O  O31  1  0.146  0.568  0.221  1.0
  O  O32  1  0.391  0.692  0.100  1.0
  O  O33  1  0.263  0.375  0.979  1.0
  O  O34  1  0.250  0.366  0.471  1.0
  O  O35  1  0.247  0.868  0.273  1.0
  O  O36  1  0.726  0.633  0.026  1.0
  O  O37  1  0.385  0.691  0.597  1.0
  O  O38  1  0.440  0.639  0.843  1.0
  O  O39  1  0.364  0.079  0.027  1.0
  O  O40  1  0.851  0.431  0.780  1.0
  O  O41  1  0.447  0.633  0.342  1.0
  O  O42  1  0.553  0.362  0.660  1.0
  O  O43  1  0.616  0.305  0.905  1.0
  O  O44  1  0.555  0.350  0.149  1.0
  O  O45  1  0.646  0.936  0.974  1.0
  O  O46  1  0.601  0.305  0.400  1.0
  O  O47  1  0.652  0.930  0.467  1.0
  O  O48  1  0.764  0.132  0.727  1.0
  O  O49  1  0.758  0.635  0.528  1.0
  O  O50  1  0.750  0.132  0.219  1.0
  O  O51  1  0.353  0.070  0.528  1.0
[/CIF]
.