The crystal structure described by LiFePO4 crystallizes in the monoclinic C2 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(6), and one O(7) atom to form distorted LiO4 trigonal pyramids that share corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-78°. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form distorted LiO4 trigonal pyramids that share corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-77°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent Li(1)O4 trigonal pyramids, and corners with three equivalent Li(2)O4 trigonal pyramids. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms. 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,  a cornercorner with one Li(2)O4 trigonal pyramid, and corners with three equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 49-53°. 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,  a cornercorner with one Li(1)O4 trigonal pyramid, and corners with three equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 49-53°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one P(1) atom. In the fourth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one P(2) atom. In the fifth O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one P(1) atom. In the sixth O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one P(2) atom. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(1) atom. In the eighth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.959
_cell_length_b   5.404
_cell_length_c   6.369
_cell_angle_alpha   86.915
_cell_angle_beta   90.004
_cell_angle_gamma   62.683
_symmetry_Int_Tables_number   1
_cell_volume   151.379
_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  0.984  1.000  0.000  1.0
  Fe  Fe1  1  0.961  0.000  0.500  1.0
  Li  Li2  1  0.680  0.644  0.748  1.0
  Li  Li3  1  0.324  0.356  0.252  1.0
  O  O4  1  0.199  0.705  0.741  1.0
  O  O5  1  0.904  0.295  0.259  1.0
  O  O6  1  0.770  0.735  0.442  1.0
  O  O7  1  0.505  0.265  0.558  1.0
  O  O8  1  0.788  0.729  0.041  1.0
  O  O9  1  0.517  0.271  0.959  1.0
  O  O10  1  0.346  0.718  0.234  1.0
  O  O11  1  0.064  0.282  0.766  1.0
  P  P12  1  0.694  0.625  0.244  1.0
  P  P13  1  0.319  0.375  0.756  1.0
[/CIF]
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The crystal structure described by LiFePO4 crystallizes in the monoclinic C2 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(6), and one O(7) atom to form distorted LiO4 trigonal pyramids that share corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-78°. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form distorted LiO4 trigonal pyramids that share corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-77°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent Li(1)O4 trigonal pyramids, and corners with three equivalent Li(2)O4 trigonal pyramids. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms. 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,  a cornercorner with one Li(2)O4 trigonal pyramid, and corners with three equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 49-53°. 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,  a cornercorner with one Li(1)O4 trigonal pyramid, and corners with three equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 49-53°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one P(1) atom. In the fourth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one P(2) atom. In the fifth O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one P(1) atom. In the sixth O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one P(2) atom. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(1) atom. In the eighth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.959
_cell_length_b   5.404
_cell_length_c   6.369
_cell_angle_alpha   86.915
_cell_angle_beta   90.004
_cell_angle_gamma   62.683
_symmetry_Int_Tables_number   1
_cell_volume   151.379
_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  0.984  1.000  0.000  1.0
  Fe  Fe1  1  0.961  0.000  0.500  1.0
  Li  Li2  1  0.680  0.644  0.748  1.0
  Li  Li3  1  0.324  0.356  0.252  1.0
  O  O4  1  0.199  0.705  0.741  1.0
  O  O5  1  0.904  0.295  0.259  1.0
  O  O6  1  0.770  0.735  0.442  1.0
  O  O7  1  0.505  0.265  0.558  1.0
  O  O8  1  0.788  0.729  0.041  1.0
  O  O9  1  0.517  0.271  0.959  1.0
  O  O10  1  0.346  0.718  0.234  1.0
  O  O11  1  0.064  0.282  0.766  1.0
  P  P12  1  0.694  0.625  0.244  1.0
  P  P13  1  0.319  0.375  0.756  1.0
[/CIF]
.