The crystal structure described by Li3Fe3(PO4)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(8) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), and two equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-60°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(2), one Fe(2), and one P(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Li(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Fe(1), and one P(2) atom to form distorted corner-sharing OLi2FeP tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) 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(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Li3Fe3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.107
_cell_length_b   10.107
_cell_length_c   10.616
_cell_angle_alpha   88.958
_cell_angle_beta   88.958
_cell_angle_gamma   36.942
_symmetry_Int_Tables_number   1
_cell_volume   651.610
_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  0.589  0.411  0.750  1.0
  Li  Li1  1  0.210  0.931  0.533  1.0
  Li  Li2  1  0.411  0.589  0.250  1.0
  Li  Li3  1  0.931  0.210  0.033  1.0
  Li  Li4  1  0.790  0.069  0.467  1.0
  Li  Li5  1  0.069  0.790  0.967  1.0
  Fe  Fe6  1  0.676  0.630  0.251  1.0
  Fe  Fe7  1  0.630  0.676  0.751  1.0
  Fe  Fe8  1  0.000  0.500  0.500  1.0
  Fe  Fe9  1  0.324  0.370  0.749  1.0
  Fe  Fe10  1  0.370  0.324  0.249  1.0
  Fe  Fe11  1  0.500  0.000  0.000  1.0
  P  P12  1  0.220  0.179  0.256  1.0
  P  P13  1  0.744  0.417  0.508  1.0
  P  P14  1  0.821  0.780  0.244  1.0
  P  P15  1  0.256  0.583  0.492  1.0
  P  P16  1  0.417  0.744  0.008  1.0
  P  P17  1  0.780  0.821  0.744  1.0
  P  P18  1  0.583  0.256  0.992  1.0
  P  P19  1  0.179  0.220  0.756  1.0
  O  O20  1  0.988  0.318  0.222  1.0
  O  O21  1  0.053  0.651  0.494  1.0
  O  O22  1  0.783  0.180  0.960  1.0
  O  O23  1  0.366  0.943  0.286  1.0
  O  O24  1  0.597  0.576  0.112  1.0
  O  O25  1  0.651  0.053  0.994  1.0
  O  O26  1  0.797  0.691  0.354  1.0
  O  O27  1  0.424  0.403  0.388  1.0
  O  O28  1  0.309  0.203  0.146  1.0
  O  O29  1  0.634  0.057  0.714  1.0
  O  O30  1  0.234  0.274  0.364  1.0
  O  O31  1  0.180  0.783  0.460  1.0
  O  O32  1  0.726  0.766  0.136  1.0
  O  O33  1  0.349  0.947  0.006  1.0
  O  O34  1  0.057  0.634  0.214  1.0
  O  O35  1  0.217  0.820  0.040  1.0
  O  O36  1  0.576  0.597  0.612  1.0
  O  O37  1  0.012  0.682  0.778  1.0
  O  O38  1  0.820  0.217  0.540  1.0
  O  O39  1  0.376  0.472  0.622  1.0
  O  O40  1  0.943  0.366  0.786  1.0
  O  O41  1  0.274  0.234  0.864  1.0
  O  O42  1  0.472  0.376  0.122  1.0
  O  O43  1  0.766  0.726  0.636  1.0
  O  O44  1  0.318  0.988  0.722  1.0
  O  O45  1  0.528  0.624  0.878  1.0
  O  O46  1  0.691  0.797  0.854  1.0
  O  O47  1  0.624  0.528  0.378  1.0
  O  O48  1  0.947  0.349  0.506  1.0
  O  O49  1  0.682  0.012  0.278  1.0
  O  O50  1  0.203  0.309  0.646  1.0
  O  O51  1  0.403  0.424  0.888  1.0
[/CIF]
.
The crystal structure described by Li3Fe3(PO4)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(8) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), and two equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-60°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(2), one Fe(2), and one P(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Li(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Fe(1), and one P(2) atom to form distorted corner-sharing OLi2FeP tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) 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(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Li3Fe3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.107
_cell_length_b   10.107
_cell_length_c   10.616
_cell_angle_alpha   88.958
_cell_angle_beta   88.958
_cell_angle_gamma   36.942
_symmetry_Int_Tables_number   1
_cell_volume   651.610
_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  0.589  0.411  0.750  1.0
  Li  Li1  1  0.210  0.931  0.533  1.0
  Li  Li2  1  0.411  0.589  0.250  1.0
  Li  Li3  1  0.931  0.210  0.033  1.0
  Li  Li4  1  0.790  0.069  0.467  1.0
  Li  Li5  1  0.069  0.790  0.967  1.0
  Fe  Fe6  1  0.676  0.630  0.251  1.0
  Fe  Fe7  1  0.630  0.676  0.751  1.0
  Fe  Fe8  1  0.000  0.500  0.500  1.0
  Fe  Fe9  1  0.324  0.370  0.749  1.0
  Fe  Fe10  1  0.370  0.324  0.249  1.0
  Fe  Fe11  1  0.500  0.000  0.000  1.0
  P  P12  1  0.220  0.179  0.256  1.0
  P  P13  1  0.744  0.417  0.508  1.0
  P  P14  1  0.821  0.780  0.244  1.0
  P  P15  1  0.256  0.583  0.492  1.0
  P  P16  1  0.417  0.744  0.008  1.0
  P  P17  1  0.780  0.821  0.744  1.0
  P  P18  1  0.583  0.256  0.992  1.0
  P  P19  1  0.179  0.220  0.756  1.0
  O  O20  1  0.988  0.318  0.222  1.0
  O  O21  1  0.053  0.651  0.494  1.0
  O  O22  1  0.783  0.180  0.960  1.0
  O  O23  1  0.366  0.943  0.286  1.0
  O  O24  1  0.597  0.576  0.112  1.0
  O  O25  1  0.651  0.053  0.994  1.0
  O  O26  1  0.797  0.691  0.354  1.0
  O  O27  1  0.424  0.403  0.388  1.0
  O  O28  1  0.309  0.203  0.146  1.0
  O  O29  1  0.634  0.057  0.714  1.0
  O  O30  1  0.234  0.274  0.364  1.0
  O  O31  1  0.180  0.783  0.460  1.0
  O  O32  1  0.726  0.766  0.136  1.0
  O  O33  1  0.349  0.947  0.006  1.0
  O  O34  1  0.057  0.634  0.214  1.0
  O  O35  1  0.217  0.820  0.040  1.0
  O  O36  1  0.576  0.597  0.612  1.0
  O  O37  1  0.012  0.682  0.778  1.0
  O  O38  1  0.820  0.217  0.540  1.0
  O  O39  1  0.376  0.472  0.622  1.0
  O  O40  1  0.943  0.366  0.786  1.0
  O  O41  1  0.274  0.234  0.864  1.0
  O  O42  1  0.472  0.376  0.122  1.0
  O  O43  1  0.766  0.726  0.636  1.0
  O  O44  1  0.318  0.988  0.722  1.0
  O  O45  1  0.528  0.624  0.878  1.0
  O  O46  1  0.691  0.797  0.854  1.0
  O  O47  1  0.624  0.528  0.378  1.0
  O  O48  1  0.947  0.349  0.506  1.0
  O  O49  1  0.682  0.012  0.278  1.0
  O  O50  1  0.203  0.309  0.646  1.0
  O  O51  1  0.403  0.424  0.888  1.0
[/CIF]
.