The structure described by LiFePO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four 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 four equivalent Li(1)O4 tetrahedra and corners with four equivalent Fe(1)O4 tetrahedra. There are four 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 distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), 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(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(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.112
_cell_length_b   10.254
_cell_length_c   6.897
_cell_angle_alpha   90.004
_cell_angle_beta   89.835
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   361.546
_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  0.203  0.151  0.501  1.0
  Li  Li1  1  0.297  0.651  0.999  1.0
  Li  Li2  1  0.703  0.349  0.001  1.0
  Li  Li3  1  0.797  0.849  0.499  1.0
  Fe  Fe4  1  0.706  0.344  0.501  1.0
  Fe  Fe5  1  0.794  0.844  0.999  1.0
  Fe  Fe6  1  0.206  0.156  0.001  1.0
  Fe  Fe7  1  0.294  0.656  0.499  1.0
  P  P8  1  0.201  0.404  0.250  1.0
  P  P9  1  0.299  0.904  0.250  1.0
  P  P10  1  0.701  0.096  0.750  1.0
  P  P11  1  0.799  0.596  0.750  1.0
  O  O12  1  0.099  0.624  0.752  1.0
  O  O13  1  0.401  0.124  0.748  1.0
  O  O14  1  0.599  0.876  0.252  1.0
  O  O15  1  0.901  0.376  0.248  1.0
  O  O16  1  0.175  0.843  0.434  1.0
  O  O17  1  0.325  0.343  0.066  1.0
  O  O18  1  0.675  0.657  0.934  1.0
  O  O19  1  0.825  0.157  0.566  1.0
  O  O20  1  0.185  0.840  0.063  1.0
  O  O21  1  0.315  0.340  0.437  1.0
  O  O22  1  0.685  0.660  0.563  1.0
  O  O23  1  0.815  0.160  0.937  1.0
  O  O24  1  0.242  0.053  0.249  1.0
  O  O25  1  0.258  0.553  0.251  1.0
  O  O26  1  0.742  0.447  0.749  1.0
  O  O27  1  0.758  0.947  0.751  1.0
[/CIF]
.
The structure described by LiFePO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with four 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 four equivalent Li(1)O4 tetrahedra and corners with four equivalent Fe(1)O4 tetrahedra. There are four 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 distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), 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(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(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.112
_cell_length_b   10.254
_cell_length_c   6.897
_cell_angle_alpha   90.004
_cell_angle_beta   89.835
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   361.546
_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  0.203  0.151  0.501  1.0
  Li  Li1  1  0.297  0.651  0.999  1.0
  Li  Li2  1  0.703  0.349  0.001  1.0
  Li  Li3  1  0.797  0.849  0.499  1.0
  Fe  Fe4  1  0.706  0.344  0.501  1.0
  Fe  Fe5  1  0.794  0.844  0.999  1.0
  Fe  Fe6  1  0.206  0.156  0.001  1.0
  Fe  Fe7  1  0.294  0.656  0.499  1.0
  P  P8  1  0.201  0.404  0.250  1.0
  P  P9  1  0.299  0.904  0.250  1.0
  P  P10  1  0.701  0.096  0.750  1.0
  P  P11  1  0.799  0.596  0.750  1.0
  O  O12  1  0.099  0.624  0.752  1.0
  O  O13  1  0.401  0.124  0.748  1.0
  O  O14  1  0.599  0.876  0.252  1.0
  O  O15  1  0.901  0.376  0.248  1.0
  O  O16  1  0.175  0.843  0.434  1.0
  O  O17  1  0.325  0.343  0.066  1.0
  O  O18  1  0.675  0.657  0.934  1.0
  O  O19  1  0.825  0.157  0.566  1.0
  O  O20  1  0.185  0.840  0.063  1.0
  O  O21  1  0.315  0.340  0.437  1.0
  O  O22  1  0.685  0.660  0.563  1.0
  O  O23  1  0.815  0.160  0.937  1.0
  O  O24  1  0.242  0.053  0.249  1.0
  O  O25  1  0.258  0.553  0.251  1.0
  O  O26  1  0.742  0.447  0.749  1.0
  O  O27  1  0.758  0.947  0.751  1.0
[/CIF]
.