The structure described by LiFePO4 crystallizes in the monoclinic Pc 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  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and corners with three 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  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent Li(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with three equivalent Li(1)O4 tetrahedra. There are eight 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(2) 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(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted 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(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.310
_cell_length_b   8.161
_cell_length_c   8.513
_cell_angle_alpha   75.098
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.483
_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  0.340  0.130  0.212  1.0
  Li  Li1  1  0.825  0.634  0.384  1.0
  Li  Li2  1  0.660  0.130  0.712  1.0
  Li  Li3  1  0.175  0.634  0.884  1.0
  Fe  Fe4  1  0.846  0.034  0.075  1.0
  Fe  Fe5  1  0.325  0.513  0.262  1.0
  Fe  Fe6  1  0.154  0.034  0.575  1.0
  Fe  Fe7  1  0.675  0.513  0.762  1.0
  P  P8  1  0.676  0.749  0.008  1.0
  P  P9  1  0.825  0.262  0.334  1.0
  P  P10  1  0.324  0.749  0.508  1.0
  P  P11  1  0.175  0.262  0.834  1.0
  O  O12  1  0.188  0.128  0.002  1.0
  O  O13  1  0.401  0.682  0.048  1.0
  O  O14  1  0.702  0.186  0.202  1.0
  O  O15  1  0.111  0.298  0.294  1.0
  O  O16  1  0.806  0.772  0.165  1.0
  O  O17  1  0.681  0.423  0.342  1.0
  O  O18  1  0.812  0.128  0.502  1.0
  O  O19  1  0.181  0.621  0.434  1.0
  O  O20  1  0.316  0.930  0.392  1.0
  O  O21  1  0.599  0.682  0.548  1.0
  O  O22  1  0.298  0.186  0.702  1.0
  O  O23  1  0.889  0.298  0.794  1.0
  O  O24  1  0.194  0.772  0.665  1.0
  O  O25  1  0.319  0.423  0.842  1.0
  O  O26  1  0.819  0.621  0.934  1.0
  O  O27  1  0.684  0.930  0.892  1.0
[/CIF]
.
The structure described by LiFePO4 crystallizes in the monoclinic Pc 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  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and corners with three 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  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(5), and one O(8) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent Li(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with three equivalent Li(1)O4 tetrahedra. There are eight 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(2) 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(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted 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(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.310
_cell_length_b   8.161
_cell_length_c   8.513
_cell_angle_alpha   75.098
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.483
_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  0.340  0.130  0.212  1.0
  Li  Li1  1  0.825  0.634  0.384  1.0
  Li  Li2  1  0.660  0.130  0.712  1.0
  Li  Li3  1  0.175  0.634  0.884  1.0
  Fe  Fe4  1  0.846  0.034  0.075  1.0
  Fe  Fe5  1  0.325  0.513  0.262  1.0
  Fe  Fe6  1  0.154  0.034  0.575  1.0
  Fe  Fe7  1  0.675  0.513  0.762  1.0
  P  P8  1  0.676  0.749  0.008  1.0
  P  P9  1  0.825  0.262  0.334  1.0
  P  P10  1  0.324  0.749  0.508  1.0
  P  P11  1  0.175  0.262  0.834  1.0
  O  O12  1  0.188  0.128  0.002  1.0
  O  O13  1  0.401  0.682  0.048  1.0
  O  O14  1  0.702  0.186  0.202  1.0
  O  O15  1  0.111  0.298  0.294  1.0
  O  O16  1  0.806  0.772  0.165  1.0
  O  O17  1  0.681  0.423  0.342  1.0
  O  O18  1  0.812  0.128  0.502  1.0
  O  O19  1  0.181  0.621  0.434  1.0
  O  O20  1  0.316  0.930  0.392  1.0
  O  O21  1  0.599  0.682  0.548  1.0
  O  O22  1  0.298  0.186  0.702  1.0
  O  O23  1  0.889  0.298  0.794  1.0
  O  O24  1  0.194  0.772  0.665  1.0
  O  O25  1  0.319  0.423  0.842  1.0
  O  O26  1  0.819  0.621  0.934  1.0
  O  O27  1  0.684  0.930  0.892  1.0
[/CIF]
.