The compound described by Li3Fe(PO4)2 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(6) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(7), and two equivalent O(5) atoms. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(2), one O(8), and two equivalent O(6) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 34-63°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 34-64°. There are eight inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), two equivalent Li(3), and one P(1) atom to form distorted OLi3P tetrahedra that share corners with three equivalent O(5)Li3P tetrahedra and corners with five equivalent O(1)Li2FeP trigonal pyramids. In the second O site, O(6) is bonded to one Li(2), two equivalent Li(4), and one P(2) atom to form distorted OLi3P tetrahedra that share corners with three equivalent O(6)Li3P tetrahedra and corners with five equivalent O(2)Li2FeP trigonal pyramids. In the third O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one P(1) atom. In the fourth O site, O(8) is bonded in a trigonal planar geometry to one Li(4), one Fe(1), and one P(2) atom. In the fifth O site, O(1) is bonded to one Li(1), one Li(3), one Fe(1), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share corners with five equivalent O(5)Li3P tetrahedra,  a cornercorner with one O(1)Li2FeP trigonal pyramid, and  a cornercorner with one O(2)Li2FeP trigonal pyramid. In the sixth O site, O(2) is bonded to one Li(2), one Li(4), one Fe(1), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share corners with five equivalent O(6)Li3P tetrahedra,  a cornercorner with one O(1)Li2FeP trigonal pyramid, and  a cornercorner with one O(2)Li2FeP trigonal pyramid. In the seventh O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the eighth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. is represented by the CIF card [CIF]
data_Li3Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.704
_cell_length_b   5.141
_cell_length_c   13.517
_cell_angle_alpha   82.172
_cell_angle_beta   89.999
_cell_angle_gamma   117.222
_symmetry_Int_Tables_number   1
_cell_volume   287.266
_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
  Fe  Fe0  1  0.999  0.001  0.499  1.0
  Fe  Fe1  1  0.999  0.998  0.999  1.0
  Li  Li2  1  0.951  0.999  0.249  1.0
  Li  Li3  1  0.046  0.999  0.749  1.0
  Li  Li4  1  0.635  0.335  0.342  1.0
  Li  Li5  1  0.698  0.335  0.842  1.0
  Li  Li6  1  0.299  0.663  0.156  1.0
  Li  Li7  1  0.363  0.664  0.656  1.0
  O  O8  1  0.273  0.082  0.132  1.0
  O  O9  1  0.808  0.084  0.632  1.0
  O  O10  1  0.191  0.918  0.366  1.0
  O  O11  1  0.724  0.915  0.866  1.0
  O  O12  1  0.781  0.222  0.031  1.0
  O  O13  1  0.441  0.224  0.531  1.0
  O  O14  1  0.558  0.777  0.467  1.0
  O  O15  1  0.216  0.774  0.968  1.0
  O  O16  1  0.823  0.322  0.209  1.0
  O  O17  1  0.498  0.323  0.709  1.0
  O  O18  1  0.500  0.677  0.289  1.0
  O  O19  1  0.174  0.676  0.789  1.0
  O  O20  1  0.032  0.372  0.414  1.0
  O  O21  1  0.337  0.370  0.914  1.0
  O  O22  1  0.660  0.627  0.084  1.0
  O  O23  1  0.966  0.629  0.584  1.0
  P  P24  1  0.638  0.314  0.114  1.0
  P  P25  1  0.675  0.316  0.614  1.0
  P  P26  1  0.324  0.685  0.384  1.0
  P  P27  1  0.359  0.683  0.884  1.0
[/CIF]
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The compound described by Li3Fe(PO4)2 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(6) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(7), and two equivalent O(5) atoms. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(2), one O(8), and two equivalent O(6) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 34-63°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 34-64°. There are eight inequivalent O sites. In the first O site, O(5) is bonded to one Li(1), two equivalent Li(3), and one P(1) atom to form distorted OLi3P tetrahedra that share corners with three equivalent O(5)Li3P tetrahedra and corners with five equivalent O(1)Li2FeP trigonal pyramids. In the second O site, O(6) is bonded to one Li(2), two equivalent Li(4), and one P(2) atom to form distorted OLi3P tetrahedra that share corners with three equivalent O(6)Li3P tetrahedra and corners with five equivalent O(2)Li2FeP trigonal pyramids. In the third O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one P(1) atom. In the fourth O site, O(8) is bonded in a trigonal planar geometry to one Li(4), one Fe(1), and one P(2) atom. In the fifth O site, O(1) is bonded to one Li(1), one Li(3), one Fe(1), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share corners with five equivalent O(5)Li3P tetrahedra,  a cornercorner with one O(1)Li2FeP trigonal pyramid, and  a cornercorner with one O(2)Li2FeP trigonal pyramid. In the sixth O site, O(2) is bonded to one Li(2), one Li(4), one Fe(1), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share corners with five equivalent O(6)Li3P tetrahedra,  a cornercorner with one O(1)Li2FeP trigonal pyramid, and  a cornercorner with one O(2)Li2FeP trigonal pyramid. In the seventh O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the eighth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. is represented by the CIF card [CIF]
data_Li3Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.704
_cell_length_b   5.141
_cell_length_c   13.517
_cell_angle_alpha   82.172
_cell_angle_beta   89.999
_cell_angle_gamma   117.222
_symmetry_Int_Tables_number   1
_cell_volume   287.266
_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
  Fe  Fe0  1  0.999  0.001  0.499  1.0
  Fe  Fe1  1  0.999  0.998  0.999  1.0
  Li  Li2  1  0.951  0.999  0.249  1.0
  Li  Li3  1  0.046  0.999  0.749  1.0
  Li  Li4  1  0.635  0.335  0.342  1.0
  Li  Li5  1  0.698  0.335  0.842  1.0
  Li  Li6  1  0.299  0.663  0.156  1.0
  Li  Li7  1  0.363  0.664  0.656  1.0
  O  O8  1  0.273  0.082  0.132  1.0
  O  O9  1  0.808  0.084  0.632  1.0
  O  O10  1  0.191  0.918  0.366  1.0
  O  O11  1  0.724  0.915  0.866  1.0
  O  O12  1  0.781  0.222  0.031  1.0
  O  O13  1  0.441  0.224  0.531  1.0
  O  O14  1  0.558  0.777  0.467  1.0
  O  O15  1  0.216  0.774  0.968  1.0
  O  O16  1  0.823  0.322  0.209  1.0
  O  O17  1  0.498  0.323  0.709  1.0
  O  O18  1  0.500  0.677  0.289  1.0
  O  O19  1  0.174  0.676  0.789  1.0
  O  O20  1  0.032  0.372  0.414  1.0
  O  O21  1  0.337  0.370  0.914  1.0
  O  O22  1  0.660  0.627  0.084  1.0
  O  O23  1  0.966  0.629  0.584  1.0
  P  P24  1  0.638  0.314  0.114  1.0
  P  P25  1  0.675  0.316  0.614  1.0
  P  P26  1  0.324  0.685  0.384  1.0
  P  P27  1  0.359  0.683  0.884  1.0
[/CIF]
.