The material described by LiFePO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(16), one O(5), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(10), one O(15), one O(2), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(3), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(12), one O(14), one O(4), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(13), one O(15), and one O(4) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(5), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(14), one O(16), one O(3), and one O(9) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(12), one O(6), and one O(8) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(15), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(16), one O(2), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with two equivalent Fe(4)O4 tetrahedra. In the third P site, P(3) is bonded to one O(11), one O(13), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent Fe(3)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(4), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), 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(4), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(4), one Fe(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), 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   5.139
_cell_length_b   8.760
_cell_length_c   8.573
_cell_angle_alpha   106.899
_cell_angle_beta   89.954
_cell_angle_gamma   89.966
_symmetry_Int_Tables_number   1
_cell_volume   369.232
_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  0.818  0.987  0.118  1.0
  Li  Li1  1  0.182  0.987  0.618  1.0
  Li  Li2  1  0.313  0.496  0.238  1.0
  Li  Li3  1  0.688  0.495  0.737  1.0
  Fe  Fe4  1  0.323  0.246  0.481  1.0
  Fe  Fe5  1  0.811  0.742  0.361  1.0
  Fe  Fe6  1  0.677  0.246  0.980  1.0
  Fe  Fe7  1  0.188  0.741  0.861  1.0
  P  P8  1  0.304  0.868  0.243  1.0
  P  P9  1  0.696  0.867  0.743  1.0
  P  P10  1  0.807  0.366  0.349  1.0
  P  P11  1  0.194  0.366  0.849  1.0
  O  O12  1  0.173  0.891  0.088  1.0
  O  O13  1  0.826  0.891  0.588  1.0
  O  O14  1  0.324  0.356  0.009  1.0
  O  O15  1  0.675  0.356  0.509  1.0
  O  O16  1  0.603  0.850  0.217  1.0
  O  O17  1  0.397  0.850  0.718  1.0
  O  O18  1  0.194  0.716  0.280  1.0
  O  O19  1  0.807  0.716  0.780  1.0
  O  O20  1  0.732  0.216  0.208  1.0
  O  O21  1  0.270  0.215  0.708  1.0
  O  O22  1  0.697  0.513  0.300  1.0
  O  O23  1  0.303  0.512  0.800  1.0
  O  O24  1  0.106  0.382  0.372  1.0
  O  O25  1  0.894  0.381  0.871  1.0
  O  O26  1  0.234  0.013  0.391  1.0
  O  O27  1  0.766  0.012  0.891  1.0
[/CIF]
.
The material described by LiFePO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(16), one O(5), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(10), one O(15), one O(2), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(3), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(12), one O(14), one O(4), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(13), one O(15), and one O(4) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(5), and one O(7) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(14), one O(16), one O(3), and one O(9) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(12), one O(6), and one O(8) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(15), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(16), one O(2), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with two equivalent Fe(4)O4 tetrahedra. In the third P site, P(3) is bonded to one O(11), one O(13), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent Fe(3)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(4), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one P(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), 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(4), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Fe(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(4), one Fe(3), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), 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   5.139
_cell_length_b   8.760
_cell_length_c   8.573
_cell_angle_alpha   106.899
_cell_angle_beta   89.954
_cell_angle_gamma   89.966
_symmetry_Int_Tables_number   1
_cell_volume   369.232
_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  0.818  0.987  0.118  1.0
  Li  Li1  1  0.182  0.987  0.618  1.0
  Li  Li2  1  0.313  0.496  0.238  1.0
  Li  Li3  1  0.688  0.495  0.737  1.0
  Fe  Fe4  1  0.323  0.246  0.481  1.0
  Fe  Fe5  1  0.811  0.742  0.361  1.0
  Fe  Fe6  1  0.677  0.246  0.980  1.0
  Fe  Fe7  1  0.188  0.741  0.861  1.0
  P  P8  1  0.304  0.868  0.243  1.0
  P  P9  1  0.696  0.867  0.743  1.0
  P  P10  1  0.807  0.366  0.349  1.0
  P  P11  1  0.194  0.366  0.849  1.0
  O  O12  1  0.173  0.891  0.088  1.0
  O  O13  1  0.826  0.891  0.588  1.0
  O  O14  1  0.324  0.356  0.009  1.0
  O  O15  1  0.675  0.356  0.509  1.0
  O  O16  1  0.603  0.850  0.217  1.0
  O  O17  1  0.397  0.850  0.718  1.0
  O  O18  1  0.194  0.716  0.280  1.0
  O  O19  1  0.807  0.716  0.780  1.0
  O  O20  1  0.732  0.216  0.208  1.0
  O  O21  1  0.270  0.215  0.708  1.0
  O  O22  1  0.697  0.513  0.300  1.0
  O  O23  1  0.303  0.512  0.800  1.0
  O  O24  1  0.106  0.382  0.372  1.0
  O  O25  1  0.894  0.381  0.871  1.0
  O  O26  1  0.234  0.013  0.391  1.0
  O  O27  1  0.766  0.012  0.891  1.0
[/CIF]
.