The crystal structure described by Li3Fe(PO4)2 is Spinel-derived structured and crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-69°. In the second Li site, Li(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-69°. In the third Li site, Li(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-65°. Fe(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-65°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. In the second P site, P(2) is bonded to one O(3), one O(4), and two equivalent O(6) atoms to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(3), and one P(2) atom to form distorted corner-sharing OLi3P trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(3), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Li3Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.736
_cell_length_b   10.235
_cell_length_c   5.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.478
_symmetry_Int_Tables_number   1
_cell_volume   287.841
_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  0.000  1.000  1.000  1.0
  Li  Li1  1  0.000  1.000  0.500  1.0
  Li  Li2  1  0.479  0.220  0.750  1.0
  Li  Li3  1  0.521  0.780  0.250  1.0
  Li  Li4  1  0.500  0.500  0.000  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Fe  Fe6  1  0.008  0.720  0.750  1.0
  Fe  Fe7  1  0.992  0.280  0.250  1.0
  P  P8  1  0.412  0.100  0.250  1.0
  P  P9  1  0.588  0.900  0.750  1.0
  P  P10  1  0.933  0.407  0.750  1.0
  P  P11  1  0.067  0.593  0.250  1.0
  O  O12  1  0.693  0.042  0.750  1.0
  O  O13  1  0.307  0.958  0.250  1.0
  O  O14  1  0.739  0.112  0.250  1.0
  O  O15  1  0.261  0.888  0.750  1.0
  O  O16  1  0.253  0.411  0.750  1.0
  O  O17  1  0.747  0.589  0.250  1.0
  O  O18  1  0.203  0.452  0.250  1.0
  O  O19  1  0.797  0.548  0.750  1.0
  O  O20  1  0.270  0.174  0.047  1.0
  O  O21  1  0.270  0.174  0.453  1.0
  O  O22  1  0.730  0.826  0.547  1.0
  O  O23  1  0.730  0.826  0.953  1.0
  O  O24  1  0.800  0.337  0.539  1.0
  O  O25  1  0.800  0.337  0.961  1.0
  O  O26  1  0.200  0.663  0.039  1.0
  O  O27  1  0.200  0.663  0.461  1.0
[/CIF]
.
The crystal structure described by Li3Fe(PO4)2 is Spinel-derived structured and crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-69°. In the second Li site, Li(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-69°. In the third Li site, Li(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-65°. Fe(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-65°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. In the second P site, P(2) is bonded to one O(3), one O(4), and two equivalent O(6) atoms to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(3), and one P(2) atom to form distorted corner-sharing OLi3P trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(3), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Li3Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.736
_cell_length_b   10.235
_cell_length_c   5.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.478
_symmetry_Int_Tables_number   1
_cell_volume   287.841
_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  0.000  1.000  1.000  1.0
  Li  Li1  1  0.000  1.000  0.500  1.0
  Li  Li2  1  0.479  0.220  0.750  1.0
  Li  Li3  1  0.521  0.780  0.250  1.0
  Li  Li4  1  0.500  0.500  0.000  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Fe  Fe6  1  0.008  0.720  0.750  1.0
  Fe  Fe7  1  0.992  0.280  0.250  1.0
  P  P8  1  0.412  0.100  0.250  1.0
  P  P9  1  0.588  0.900  0.750  1.0
  P  P10  1  0.933  0.407  0.750  1.0
  P  P11  1  0.067  0.593  0.250  1.0
  O  O12  1  0.693  0.042  0.750  1.0
  O  O13  1  0.307  0.958  0.250  1.0
  O  O14  1  0.739  0.112  0.250  1.0
  O  O15  1  0.261  0.888  0.750  1.0
  O  O16  1  0.253  0.411  0.750  1.0
  O  O17  1  0.747  0.589  0.250  1.0
  O  O18  1  0.203  0.452  0.250  1.0
  O  O19  1  0.797  0.548  0.750  1.0
  O  O20  1  0.270  0.174  0.047  1.0
  O  O21  1  0.270  0.174  0.453  1.0
  O  O22  1  0.730  0.826  0.547  1.0
  O  O23  1  0.730  0.826  0.953  1.0
  O  O24  1  0.800  0.337  0.539  1.0
  O  O25  1  0.800  0.337  0.961  1.0
  O  O26  1  0.200  0.663  0.039  1.0
  O  O27  1  0.200  0.663  0.461  1.0
[/CIF]
.