The material structure described by Li3Fe(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 in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. 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 corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share corners with two equivalent O(2)Li2FeP trigonal pyramids, corners with three equivalent O(3)Li3P trigonal pyramids, and  an edgeedge with one O(3)Li3P trigonal pyramid. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and one P(1) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(3)Li3P trigonal pyramid, corners with three equivalent O(2)Li2FeP trigonal pyramids,  an edgeedge with one O(2)Li2FeP trigonal pyramid, and  an edgeedge with one O(3)Li3P trigonal pyramid. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.831
_cell_length_b   4.922
_cell_length_c   7.854
_cell_angle_alpha   55.649
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   281.840
_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  0.140  0.324  0.691  1.0
  Li  Li1  1  0.860  0.676  0.309  1.0
  Li  Li2  1  0.360  0.324  0.191  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Li  Li4  1  0.640  0.676  0.809  1.0
  Li  Li5  1  0.000  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  P  P8  1  0.681  0.193  0.279  1.0
  P  P9  1  0.319  0.807  0.721  1.0
  P  P10  1  0.181  0.807  0.221  1.0
  P  P11  1  0.819  0.193  0.779  1.0
  O  O12  1  0.356  0.525  0.691  1.0
  O  O13  1  0.643  0.174  0.754  1.0
  O  O14  1  0.357  0.826  0.246  1.0
  O  O15  1  0.098  0.743  0.410  1.0
  O  O16  1  0.598  0.257  0.090  1.0
  O  O17  1  0.132  0.145  0.024  1.0
  O  O18  1  0.644  0.475  0.309  1.0
  O  O19  1  0.632  0.855  0.476  1.0
  O  O20  1  0.902  0.257  0.590  1.0
  O  O21  1  0.857  0.174  0.254  1.0
  O  O22  1  0.143  0.826  0.746  1.0
  O  O23  1  0.402  0.743  0.910  1.0
  O  O24  1  0.368  0.145  0.524  1.0
  O  O25  1  0.144  0.525  0.191  1.0
  O  O26  1  0.868  0.855  0.976  1.0
  O  O27  1  0.856  0.475  0.809  1.0
[/CIF]
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The material structure described by Li3Fe(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 in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. 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 corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share corners with two equivalent O(2)Li2FeP trigonal pyramids, corners with three equivalent O(3)Li3P trigonal pyramids, and  an edgeedge with one O(3)Li3P trigonal pyramid. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and one P(1) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(3)Li3P trigonal pyramid, corners with three equivalent O(2)Li2FeP trigonal pyramids,  an edgeedge with one O(2)Li2FeP trigonal pyramid, and  an edgeedge with one O(3)Li3P trigonal pyramid. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.831
_cell_length_b   4.922
_cell_length_c   7.854
_cell_angle_alpha   55.649
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   281.840
_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  0.140  0.324  0.691  1.0
  Li  Li1  1  0.860  0.676  0.309  1.0
  Li  Li2  1  0.360  0.324  0.191  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Li  Li4  1  0.640  0.676  0.809  1.0
  Li  Li5  1  0.000  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  P  P8  1  0.681  0.193  0.279  1.0
  P  P9  1  0.319  0.807  0.721  1.0
  P  P10  1  0.181  0.807  0.221  1.0
  P  P11  1  0.819  0.193  0.779  1.0
  O  O12  1  0.356  0.525  0.691  1.0
  O  O13  1  0.643  0.174  0.754  1.0
  O  O14  1  0.357  0.826  0.246  1.0
  O  O15  1  0.098  0.743  0.410  1.0
  O  O16  1  0.598  0.257  0.090  1.0
  O  O17  1  0.132  0.145  0.024  1.0
  O  O18  1  0.644  0.475  0.309  1.0
  O  O19  1  0.632  0.855  0.476  1.0
  O  O20  1  0.902  0.257  0.590  1.0
  O  O21  1  0.857  0.174  0.254  1.0
  O  O22  1  0.143  0.826  0.746  1.0
  O  O23  1  0.402  0.743  0.910  1.0
  O  O24  1  0.368  0.145  0.524  1.0
  O  O25  1  0.144  0.525  0.191  1.0
  O  O26  1  0.868  0.855  0.976  1.0
  O  O27  1  0.856  0.475  0.809  1.0
[/CIF]
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