The compound described by Li2Fe(PO4)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Fe(1) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one P(2) atom. In the third O site, O(2) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(1) and one P(1) atom. In the sixth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the seventh O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the eighth O site, O(7) is bonded in a trigonal planar geometry to one Li(2), 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   8.413
_cell_length_b   10.360
_cell_length_c   8.556
_cell_angle_alpha   90.000
_cell_angle_beta   105.732
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   717.756
_cell_formula_units_Z   4
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  0.412  0.168  0.395  1.0
  Li  Li1  1  0.162  0.147  0.633  1.0
  Li  Li2  1  0.838  0.853  0.367  1.0
  Li  Li3  1  0.912  0.332  0.395  1.0
  Li  Li4  1  0.088  0.668  0.605  1.0
  Li  Li5  1  0.662  0.353  0.633  1.0
  Li  Li6  1  0.588  0.832  0.605  1.0
  Li  Li7  1  0.338  0.647  0.367  1.0
  Fe  Fe8  1  0.412  0.336  0.905  1.0
  Fe  Fe9  1  0.588  0.664  0.095  1.0
  Fe  Fe10  1  0.088  0.836  0.095  1.0
  Fe  Fe11  1  0.912  0.164  0.905  1.0
  P  P12  1  0.959  0.598  0.238  1.0
  P  P13  1  0.965  0.915  0.721  1.0
  P  P14  1  0.459  0.902  0.238  1.0
  P  P15  1  0.465  0.585  0.721  1.0
  P  P16  1  0.535  0.415  0.279  1.0
  P  P17  1  0.541  0.098  0.762  1.0
  P  P18  1  0.035  0.085  0.279  1.0
  P  P19  1  0.041  0.402  0.762  1.0
  O  O20  1  0.897  0.146  0.339  1.0
  O  O21  1  0.893  0.334  0.813  1.0
  O  O22  1  0.069  0.328  0.617  1.0
  O  O23  1  0.393  0.166  0.813  1.0
  O  O24  1  0.498  0.044  0.272  1.0
  O  O25  1  0.603  0.646  0.661  1.0
  O  O26  1  0.305  0.604  0.586  1.0
  O  O27  1  0.199  0.384  0.911  1.0
  O  O28  1  0.699  0.116  0.911  1.0
  O  O29  1  0.998  0.456  0.272  1.0
  O  O30  1  0.805  0.896  0.586  1.0
  O  O31  1  0.503  0.436  0.757  1.0
  O  O32  1  0.801  0.616  0.089  1.0
  O  O33  1  0.301  0.884  0.089  1.0
  O  O34  1  0.051  0.144  0.116  1.0
  O  O35  1  0.002  0.544  0.728  1.0
  O  O36  1  0.003  0.064  0.757  1.0
  O  O37  1  0.397  0.354  0.339  1.0
  O  O38  1  0.551  0.356  0.116  1.0
  O  O39  1  0.949  0.856  0.884  1.0
  O  O40  1  0.997  0.936  0.243  1.0
  O  O41  1  0.607  0.834  0.187  1.0
  O  O42  1  0.107  0.666  0.187  1.0
  O  O43  1  0.695  0.396  0.414  1.0
  O  O44  1  0.931  0.672  0.383  1.0
  O  O45  1  0.195  0.104  0.414  1.0
  O  O46  1  0.449  0.644  0.884  1.0
  O  O47  1  0.502  0.956  0.728  1.0
  O  O48  1  0.103  0.854  0.661  1.0
  O  O49  1  0.497  0.564  0.243  1.0
  O  O50  1  0.569  0.172  0.617  1.0
  O  O51  1  0.431  0.828  0.383  1.0
[/CIF]
.
The compound described by Li2Fe(PO4)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Fe(1) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one P(2) atom. In the third O site, O(2) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(1) and one P(1) atom. In the sixth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the seventh O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the eighth O site, O(7) is bonded in a trigonal planar geometry to one Li(2), 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   8.413
_cell_length_b   10.360
_cell_length_c   8.556
_cell_angle_alpha   90.000
_cell_angle_beta   105.732
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   717.756
_cell_formula_units_Z   4
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  0.412  0.168  0.395  1.0
  Li  Li1  1  0.162  0.147  0.633  1.0
  Li  Li2  1  0.838  0.853  0.367  1.0
  Li  Li3  1  0.912  0.332  0.395  1.0
  Li  Li4  1  0.088  0.668  0.605  1.0
  Li  Li5  1  0.662  0.353  0.633  1.0
  Li  Li6  1  0.588  0.832  0.605  1.0
  Li  Li7  1  0.338  0.647  0.367  1.0
  Fe  Fe8  1  0.412  0.336  0.905  1.0
  Fe  Fe9  1  0.588  0.664  0.095  1.0
  Fe  Fe10  1  0.088  0.836  0.095  1.0
  Fe  Fe11  1  0.912  0.164  0.905  1.0
  P  P12  1  0.959  0.598  0.238  1.0
  P  P13  1  0.965  0.915  0.721  1.0
  P  P14  1  0.459  0.902  0.238  1.0
  P  P15  1  0.465  0.585  0.721  1.0
  P  P16  1  0.535  0.415  0.279  1.0
  P  P17  1  0.541  0.098  0.762  1.0
  P  P18  1  0.035  0.085  0.279  1.0
  P  P19  1  0.041  0.402  0.762  1.0
  O  O20  1  0.897  0.146  0.339  1.0
  O  O21  1  0.893  0.334  0.813  1.0
  O  O22  1  0.069  0.328  0.617  1.0
  O  O23  1  0.393  0.166  0.813  1.0
  O  O24  1  0.498  0.044  0.272  1.0
  O  O25  1  0.603  0.646  0.661  1.0
  O  O26  1  0.305  0.604  0.586  1.0
  O  O27  1  0.199  0.384  0.911  1.0
  O  O28  1  0.699  0.116  0.911  1.0
  O  O29  1  0.998  0.456  0.272  1.0
  O  O30  1  0.805  0.896  0.586  1.0
  O  O31  1  0.503  0.436  0.757  1.0
  O  O32  1  0.801  0.616  0.089  1.0
  O  O33  1  0.301  0.884  0.089  1.0
  O  O34  1  0.051  0.144  0.116  1.0
  O  O35  1  0.002  0.544  0.728  1.0
  O  O36  1  0.003  0.064  0.757  1.0
  O  O37  1  0.397  0.354  0.339  1.0
  O  O38  1  0.551  0.356  0.116  1.0
  O  O39  1  0.949  0.856  0.884  1.0
  O  O40  1  0.997  0.936  0.243  1.0
  O  O41  1  0.607  0.834  0.187  1.0
  O  O42  1  0.107  0.666  0.187  1.0
  O  O43  1  0.695  0.396  0.414  1.0
  O  O44  1  0.931  0.672  0.383  1.0
  O  O45  1  0.195  0.104  0.414  1.0
  O  O46  1  0.449  0.644  0.884  1.0
  O  O47  1  0.502  0.956  0.728  1.0
  O  O48  1  0.103  0.854  0.661  1.0
  O  O49  1  0.497  0.564  0.243  1.0
  O  O50  1  0.569  0.172  0.617  1.0
  O  O51  1  0.431  0.828  0.383  1.0
[/CIF]
.