The material structure described by Li2Fe(PO4)2 crystallizes in the triclinic P-1 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(3) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, 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 60-67°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with two 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,  an edgeedge with one Li(3)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-67°. In the third Li site, Li(3) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) 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, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-66°. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-66°. There are two 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(4) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and  an edgeedge with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), 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 Li(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Li2Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.825
_cell_length_b   5.912
_cell_length_c   10.230
_cell_angle_alpha   89.911
_cell_angle_beta   89.743
_cell_angle_gamma   88.648
_symmetry_Int_Tables_number   1
_cell_volume   291.745
_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  0.000  0.000  1.0
  Li  Li1  1  0.531  0.253  0.774  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.469  0.747  0.226  1.0
  Fe  Fe4  1  0.016  0.747  0.721  1.0
  Fe  Fe5  1  0.984  0.253  0.279  1.0
  P  P6  1  0.584  0.751  0.897  1.0
  P  P7  1  0.068  0.249  0.594  1.0
  P  P8  1  0.932  0.751  0.406  1.0
  P  P9  1  0.416  0.249  0.103  1.0
  O  O10  1  0.341  0.248  0.957  1.0
  O  O11  1  0.268  0.762  0.877  1.0
  O  O12  1  0.738  0.955  0.831  1.0
  O  O13  1  0.729  0.553  0.820  1.0
  O  O14  1  0.189  0.037  0.665  1.0
  O  O15  1  0.205  0.456  0.663  1.0
  O  O16  1  0.753  0.265  0.596  1.0
  O  O17  1  0.814  0.747  0.550  1.0
  O  O18  1  0.186  0.253  0.450  1.0
  O  O19  1  0.247  0.735  0.404  1.0
  O  O20  1  0.811  0.963  0.335  1.0
  O  O21  1  0.795  0.544  0.337  1.0
  O  O22  1  0.271  0.447  0.180  1.0
  O  O23  1  0.262  0.045  0.169  1.0
  O  O24  1  0.732  0.238  0.123  1.0
  O  O25  1  0.659  0.752  0.043  1.0
[/CIF]
.
The material structure described by Li2Fe(PO4)2 crystallizes in the triclinic P-1 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(3) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, 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 60-67°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with two 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,  an edgeedge with one Li(3)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-67°. In the third Li site, Li(3) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) 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, and edges with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-66°. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-66°. There are two 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(4) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, and  an edgeedge with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), 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 Li(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Li2Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.825
_cell_length_b   5.912
_cell_length_c   10.230
_cell_angle_alpha   89.911
_cell_angle_beta   89.743
_cell_angle_gamma   88.648
_symmetry_Int_Tables_number   1
_cell_volume   291.745
_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  0.000  0.000  1.0
  Li  Li1  1  0.531  0.253  0.774  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.469  0.747  0.226  1.0
  Fe  Fe4  1  0.016  0.747  0.721  1.0
  Fe  Fe5  1  0.984  0.253  0.279  1.0
  P  P6  1  0.584  0.751  0.897  1.0
  P  P7  1  0.068  0.249  0.594  1.0
  P  P8  1  0.932  0.751  0.406  1.0
  P  P9  1  0.416  0.249  0.103  1.0
  O  O10  1  0.341  0.248  0.957  1.0
  O  O11  1  0.268  0.762  0.877  1.0
  O  O12  1  0.738  0.955  0.831  1.0
  O  O13  1  0.729  0.553  0.820  1.0
  O  O14  1  0.189  0.037  0.665  1.0
  O  O15  1  0.205  0.456  0.663  1.0
  O  O16  1  0.753  0.265  0.596  1.0
  O  O17  1  0.814  0.747  0.550  1.0
  O  O18  1  0.186  0.253  0.450  1.0
  O  O19  1  0.247  0.735  0.404  1.0
  O  O20  1  0.811  0.963  0.335  1.0
  O  O21  1  0.795  0.544  0.337  1.0
  O  O22  1  0.271  0.447  0.180  1.0
  O  O23  1  0.262  0.045  0.169  1.0
  O  O24  1  0.732  0.238  0.123  1.0
  O  O25  1  0.659  0.752  0.043  1.0
[/CIF]
.