The material structure described by LiFePO4 crystallizes in the trigonal R3 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(8) atom to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(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(5), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, 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 Fe site, Fe(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, 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(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(4), one O(6), 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, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), 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 Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. is represented by the CIF card [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.644
_cell_length_b   8.644
_cell_length_c   8.644
_cell_angle_alpha   107.653
_cell_angle_beta   107.653
_cell_angle_gamma   107.653
_symmetry_Int_Tables_number   1
_cell_volume   527.976
_cell_formula_units_Z   6
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  0.892  0.124  0.721  1.0
  Li  Li1  1  0.424  0.210  0.609  1.0
  Li  Li2  1  0.609  0.424  0.210  1.0
  Li  Li3  1  0.124  0.721  0.892  1.0
  Li  Li4  1  0.210  0.609  0.424  1.0
  Li  Li5  1  0.721  0.892  0.124  1.0
  Fe  Fe6  1  0.457  0.052  0.230  1.0
  Fe  Fe7  1  0.768  0.537  0.943  1.0
  Fe  Fe8  1  0.052  0.230  0.457  1.0
  Fe  Fe9  1  0.943  0.768  0.537  1.0
  Fe  Fe10  1  0.230  0.457  0.052  1.0
  Fe  Fe11  1  0.537  0.943  0.768  1.0
  P  P12  1  0.281  0.097  0.876  1.0
  P  P13  1  0.790  0.385  0.573  1.0
  P  P14  1  0.876  0.281  0.097  1.0
  P  P15  1  0.385  0.573  0.790  1.0
  P  P16  1  0.573  0.790  0.385  1.0
  P  P17  1  0.097  0.876  0.281  1.0
  O  O18  1  0.968  0.295  0.969  1.0
  O  O19  1  0.399  0.095  0.771  1.0
  O  O20  1  0.081  0.027  0.741  1.0
  O  O21  1  0.904  0.278  0.592  1.0
  O  O22  1  0.289  0.025  0.352  1.0
  O  O23  1  0.741  0.081  0.027  1.0
  O  O24  1  0.681  0.362  0.685  1.0
  O  O25  1  0.655  0.309  0.373  1.0
  O  O26  1  0.309  0.373  0.655  1.0
  O  O27  1  0.916  0.589  0.647  1.0
  O  O28  1  0.771  0.399  0.095  1.0
  O  O29  1  0.352  0.289  0.025  1.0
  O  O30  1  0.589  0.647  0.916  1.0
  O  O31  1  0.278  0.592  0.904  1.0
  O  O32  1  0.025  0.352  0.289  1.0
  O  O33  1  0.362  0.685  0.681  1.0
  O  O34  1  0.685  0.681  0.362  1.0
  O  O35  1  0.373  0.655  0.309  1.0
  O  O36  1  0.647  0.916  0.589  1.0
  O  O37  1  0.969  0.968  0.295  1.0
  O  O38  1  0.295  0.969  0.968  1.0
  O  O39  1  0.095  0.771  0.399  1.0
  O  O40  1  0.592  0.904  0.278  1.0
  O  O41  1  0.027  0.741  0.081  1.0
[/CIF]
.
The material structure described by LiFePO4 crystallizes in the trigonal R3 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(8) atom to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(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(5), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, 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 Fe site, Fe(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, 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(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(4), one O(6), 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, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), 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 Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. is represented by the CIF card [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.644
_cell_length_b   8.644
_cell_length_c   8.644
_cell_angle_alpha   107.653
_cell_angle_beta   107.653
_cell_angle_gamma   107.653
_symmetry_Int_Tables_number   1
_cell_volume   527.976
_cell_formula_units_Z   6
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  0.892  0.124  0.721  1.0
  Li  Li1  1  0.424  0.210  0.609  1.0
  Li  Li2  1  0.609  0.424  0.210  1.0
  Li  Li3  1  0.124  0.721  0.892  1.0
  Li  Li4  1  0.210  0.609  0.424  1.0
  Li  Li5  1  0.721  0.892  0.124  1.0
  Fe  Fe6  1  0.457  0.052  0.230  1.0
  Fe  Fe7  1  0.768  0.537  0.943  1.0
  Fe  Fe8  1  0.052  0.230  0.457  1.0
  Fe  Fe9  1  0.943  0.768  0.537  1.0
  Fe  Fe10  1  0.230  0.457  0.052  1.0
  Fe  Fe11  1  0.537  0.943  0.768  1.0
  P  P12  1  0.281  0.097  0.876  1.0
  P  P13  1  0.790  0.385  0.573  1.0
  P  P14  1  0.876  0.281  0.097  1.0
  P  P15  1  0.385  0.573  0.790  1.0
  P  P16  1  0.573  0.790  0.385  1.0
  P  P17  1  0.097  0.876  0.281  1.0
  O  O18  1  0.968  0.295  0.969  1.0
  O  O19  1  0.399  0.095  0.771  1.0
  O  O20  1  0.081  0.027  0.741  1.0
  O  O21  1  0.904  0.278  0.592  1.0
  O  O22  1  0.289  0.025  0.352  1.0
  O  O23  1  0.741  0.081  0.027  1.0
  O  O24  1  0.681  0.362  0.685  1.0
  O  O25  1  0.655  0.309  0.373  1.0
  O  O26  1  0.309  0.373  0.655  1.0
  O  O27  1  0.916  0.589  0.647  1.0
  O  O28  1  0.771  0.399  0.095  1.0
  O  O29  1  0.352  0.289  0.025  1.0
  O  O30  1  0.589  0.647  0.916  1.0
  O  O31  1  0.278  0.592  0.904  1.0
  O  O32  1  0.025  0.352  0.289  1.0
  O  O33  1  0.362  0.685  0.681  1.0
  O  O34  1  0.685  0.681  0.362  1.0
  O  O35  1  0.373  0.655  0.309  1.0
  O  O36  1  0.647  0.916  0.589  1.0
  O  O37  1  0.969  0.968  0.295  1.0
  O  O38  1  0.295  0.969  0.968  1.0
  O  O39  1  0.095  0.771  0.399  1.0
  O  O40  1  0.592  0.904  0.278  1.0
  O  O41  1  0.027  0.741  0.081  1.0
[/CIF]
.