The compound described by Li2Fe(PO4)2 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(2), one O(3), one O(6), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 70°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(14), one O(3), and one O(8) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(13), one O(15), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(16), one O(5), one O(7), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(13), one O(15), one O(4), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), one O(16), one O(2), one O(5), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(11), and one O(12) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-51°. In the second P site, P(2) is bonded to one O(13), one O(16), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-48°. In the third P site, P(3) is bonded to one O(2), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-51°. In the fourth P site, P(4) is bonded to one O(14), one O(15), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-48°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(1), 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(2), and one P(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Fe(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(4), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(4) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Li(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(4), one Fe(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(3), one Li(4), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Fe(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Fe(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.553
_cell_length_b   4.929
_cell_length_c   6.691
_cell_angle_alpha   86.070
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   577.485
_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  0.384  0.526  0.728  1.0
  Li  Li1  1  0.883  0.474  0.272  1.0
  Li  Li2  1  0.944  0.979  0.039  1.0
  Li  Li3  1  0.113  0.032  0.273  1.0
  Li  Li4  1  0.198  0.559  0.074  1.0
  Li  Li5  1  0.613  0.968  0.727  1.0
  Li  Li6  1  0.698  0.441  0.926  1.0
  Li  Li7  1  0.444  0.021  0.961  1.0
  Fe  Fe8  1  0.128  0.056  0.756  1.0
  Fe  Fe9  1  0.628  0.944  0.244  1.0
  Fe  Fe10  1  0.871  0.451  0.731  1.0
  Fe  Fe11  1  0.371  0.549  0.269  1.0
  P  P12  1  0.036  0.527  0.978  1.0
  P  P13  1  0.286  0.079  0.030  1.0
  P  P14  1  0.215  0.584  0.532  1.0
  P  P15  1  0.715  0.416  0.468  1.0
  P  P16  1  0.464  0.031  0.476  1.0
  P  P17  1  0.536  0.473  0.022  1.0
  P  P18  1  0.964  0.969  0.524  1.0
  P  P19  1  0.786  0.921  0.970  1.0
  O  O20  1  0.061  0.833  0.971  1.0
  O  O21  1  0.303  0.607  0.512  1.0
  O  O22  1  0.443  0.888  0.682  1.0
  O  O23  1  0.191  0.279  0.555  1.0
  O  O24  1  0.943  0.112  0.318  1.0
  O  O25  1  0.803  0.393  0.488  1.0
  O  O26  1  0.304  0.239  0.216  1.0
  O  O27  1  0.434  0.327  0.472  1.0
  O  O28  1  0.678  0.288  0.661  1.0
  O  O29  1  0.839  0.815  0.140  1.0
  O  O30  1  0.178  0.712  0.339  1.0
  O  O31  1  0.934  0.673  0.528  1.0
  O  O32  1  0.691  0.273  0.278  1.0
  O  O33  1  0.568  0.617  0.830  1.0
  O  O34  1  0.447  0.479  0.029  1.0
  O  O35  1  0.068  0.386  0.796  1.0
  O  O36  1  0.947  0.521  0.971  1.0
  O  O37  1  0.339  0.185  0.860  1.0
  O  O38  1  0.199  0.138  0.989  1.0
  O  O39  1  0.561  0.167  0.029  1.0
  O  O40  1  0.430  0.887  0.296  1.0
  O  O41  1  0.053  0.969  0.537  1.0
  O  O42  1  0.699  0.862  0.011  1.0
  O  O43  1  0.568  0.614  0.204  1.0
  O  O44  1  0.191  0.727  0.722  1.0
  O  O45  1  0.800  0.231  0.931  1.0
  O  O46  1  0.930  0.113  0.704  1.0
  O  O47  1  0.068  0.383  0.170  1.0
  O  O48  1  0.804  0.761  0.784  1.0
  O  O49  1  0.300  0.769  0.069  1.0
  O  O50  1  0.553  0.031  0.463  1.0
  O  O51  1  0.691  0.721  0.445  1.0
[/CIF]
.
The compound described by Li2Fe(PO4)2 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(2), one O(3), one O(6), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 70°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(14), one O(3), and one O(8) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(13), one O(15), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(16), one O(5), one O(7), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(13), one O(15), one O(4), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), one O(16), one O(2), one O(5), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(11), and one O(12) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-51°. In the second P site, P(2) is bonded to one O(13), one O(16), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-48°. In the third P site, P(3) is bonded to one O(2), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-51°. In the fourth P site, P(4) is bonded to one O(14), one O(15), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-48°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(1), 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(2), and one P(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(4) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Fe(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(4), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(4) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Li(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(4), one Fe(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(3), one Li(4), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Fe(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Fe(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.553
_cell_length_b   4.929
_cell_length_c   6.691
_cell_angle_alpha   86.070
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   577.485
_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  0.384  0.526  0.728  1.0
  Li  Li1  1  0.883  0.474  0.272  1.0
  Li  Li2  1  0.944  0.979  0.039  1.0
  Li  Li3  1  0.113  0.032  0.273  1.0
  Li  Li4  1  0.198  0.559  0.074  1.0
  Li  Li5  1  0.613  0.968  0.727  1.0
  Li  Li6  1  0.698  0.441  0.926  1.0
  Li  Li7  1  0.444  0.021  0.961  1.0
  Fe  Fe8  1  0.128  0.056  0.756  1.0
  Fe  Fe9  1  0.628  0.944  0.244  1.0
  Fe  Fe10  1  0.871  0.451  0.731  1.0
  Fe  Fe11  1  0.371  0.549  0.269  1.0
  P  P12  1  0.036  0.527  0.978  1.0
  P  P13  1  0.286  0.079  0.030  1.0
  P  P14  1  0.215  0.584  0.532  1.0
  P  P15  1  0.715  0.416  0.468  1.0
  P  P16  1  0.464  0.031  0.476  1.0
  P  P17  1  0.536  0.473  0.022  1.0
  P  P18  1  0.964  0.969  0.524  1.0
  P  P19  1  0.786  0.921  0.970  1.0
  O  O20  1  0.061  0.833  0.971  1.0
  O  O21  1  0.303  0.607  0.512  1.0
  O  O22  1  0.443  0.888  0.682  1.0
  O  O23  1  0.191  0.279  0.555  1.0
  O  O24  1  0.943  0.112  0.318  1.0
  O  O25  1  0.803  0.393  0.488  1.0
  O  O26  1  0.304  0.239  0.216  1.0
  O  O27  1  0.434  0.327  0.472  1.0
  O  O28  1  0.678  0.288  0.661  1.0
  O  O29  1  0.839  0.815  0.140  1.0
  O  O30  1  0.178  0.712  0.339  1.0
  O  O31  1  0.934  0.673  0.528  1.0
  O  O32  1  0.691  0.273  0.278  1.0
  O  O33  1  0.568  0.617  0.830  1.0
  O  O34  1  0.447  0.479  0.029  1.0
  O  O35  1  0.068  0.386  0.796  1.0
  O  O36  1  0.947  0.521  0.971  1.0
  O  O37  1  0.339  0.185  0.860  1.0
  O  O38  1  0.199  0.138  0.989  1.0
  O  O39  1  0.561  0.167  0.029  1.0
  O  O40  1  0.430  0.887  0.296  1.0
  O  O41  1  0.053  0.969  0.537  1.0
  O  O42  1  0.699  0.862  0.011  1.0
  O  O43  1  0.568  0.614  0.204  1.0
  O  O44  1  0.191  0.727  0.722  1.0
  O  O45  1  0.800  0.231  0.931  1.0
  O  O46  1  0.930  0.113  0.704  1.0
  O  O47  1  0.068  0.383  0.170  1.0
  O  O48  1  0.804  0.761  0.784  1.0
  O  O49  1  0.300  0.769  0.069  1.0
  O  O50  1  0.553  0.031  0.463  1.0
  O  O51  1  0.691  0.721  0.445  1.0
[/CIF]
.