The structure 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 in a distorted trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(2), one O(4), and one O(6) atom. In the third Li site, Li(3) is bonded in a distorted T-shaped geometry to one O(11), one O(13), and one O(15) atom. In the fourth Li site, Li(4) is bonded in a distorted T-shaped geometry to one O(12), one O(14), and one O(16) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(14), one O(3), one O(5), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid, and  an edgeedge with one P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(15), one O(7), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Fe(3)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(11), one O(13), one O(4), one O(6), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one P(2)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(16), one O(2), one O(8), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(16), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O5 trigonal bipyramid,  a cornercorner with one Fe(4)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(12), one O(15), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the third P site, P(3) is bonded to one O(1), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Fe(2)O5 trigonal bipyramids, and corners with two equivalent Fe(4)O5 trigonal bipyramids. In the fourth P site, P(4) is bonded to one O(10), one O(14), one O(2), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Fe(2)O5 trigonal bipyramids, and corners with two equivalent Fe(4)O5 trigonal bipyramids. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Fe(4), and one P(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Fe(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one P(4) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), 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(3), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Fe(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(4), one Fe(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one P(1) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.965
_cell_length_b   6.660
_cell_length_c   9.556
_cell_angle_alpha   71.766
_cell_angle_beta   97.359
_cell_angle_gamma   100.519
_symmetry_Int_Tables_number   1
_cell_volume   353.481
_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  0.598  0.192  0.279  1.0
  Li  Li1  1  0.402  0.811  0.721  1.0
  Li  Li2  1  0.437  0.331  0.679  1.0
  Li  Li3  1  0.559  0.673  0.321  1.0
  Fe  Fe4  1  0.014  0.934  0.284  1.0
  Fe  Fe5  1  0.797  0.355  0.932  1.0
  Fe  Fe6  1  0.987  0.065  0.717  1.0
  Fe  Fe7  1  0.204  0.646  0.067  1.0
  P  P8  1  0.163  0.286  0.385  1.0
  P  P9  1  0.835  0.715  0.615  1.0
  P  P10  1  0.287  0.182  0.009  1.0
  P  P11  1  0.714  0.817  0.992  1.0
  O  O12  1  0.536  0.258  0.063  1.0
  O  O13  1  0.467  0.741  0.937  1.0
  O  O14  1  0.311  0.126  0.367  1.0
  O  O15  1  0.689  0.875  0.632  1.0
  O  O16  1  0.918  0.212  0.325  1.0
  O  O17  1  0.082  0.786  0.674  1.0
  O  O18  1  0.794  0.046  0.887  1.0
  O  O19  1  0.208  0.953  0.114  1.0
  O  O20  1  0.129  0.337  0.022  1.0
  O  O21  1  0.873  0.662  0.978  1.0
  O  O22  1  0.172  0.278  0.550  1.0
  O  O23  1  0.826  0.721  0.450  1.0
  O  O24  1  0.279  0.179  0.848  1.0
  O  O25  1  0.722  0.819  0.153  1.0
  O  O26  1  0.737  0.481  0.703  1.0
  O  O27  1  0.259  0.520  0.297  1.0
[/CIF]
.
The structure 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 in a distorted trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(2), one O(4), and one O(6) atom. In the third Li site, Li(3) is bonded in a distorted T-shaped geometry to one O(11), one O(13), and one O(15) atom. In the fourth Li site, Li(4) is bonded in a distorted T-shaped geometry to one O(12), one O(14), and one O(16) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(14), one O(3), one O(5), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid, and  an edgeedge with one P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(15), one O(7), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Fe(3)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(11), one O(13), one O(4), one O(6), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one P(2)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(16), one O(2), one O(8), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(16), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O5 trigonal bipyramid,  a cornercorner with one Fe(4)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(12), one O(15), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the third P site, P(3) is bonded to one O(1), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Fe(2)O5 trigonal bipyramids, and corners with two equivalent Fe(4)O5 trigonal bipyramids. In the fourth P site, P(4) is bonded to one O(10), one O(14), one O(2), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Fe(2)O5 trigonal bipyramids, and corners with two equivalent Fe(4)O5 trigonal bipyramids. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Fe(4), and one P(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Fe(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one P(4) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), 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(3), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Fe(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(4), one Fe(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(4), and one P(1) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.965
_cell_length_b   6.660
_cell_length_c   9.556
_cell_angle_alpha   71.766
_cell_angle_beta   97.359
_cell_angle_gamma   100.519
_symmetry_Int_Tables_number   1
_cell_volume   353.481
_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  0.598  0.192  0.279  1.0
  Li  Li1  1  0.402  0.811  0.721  1.0
  Li  Li2  1  0.437  0.331  0.679  1.0
  Li  Li3  1  0.559  0.673  0.321  1.0
  Fe  Fe4  1  0.014  0.934  0.284  1.0
  Fe  Fe5  1  0.797  0.355  0.932  1.0
  Fe  Fe6  1  0.987  0.065  0.717  1.0
  Fe  Fe7  1  0.204  0.646  0.067  1.0
  P  P8  1  0.163  0.286  0.385  1.0
  P  P9  1  0.835  0.715  0.615  1.0
  P  P10  1  0.287  0.182  0.009  1.0
  P  P11  1  0.714  0.817  0.992  1.0
  O  O12  1  0.536  0.258  0.063  1.0
  O  O13  1  0.467  0.741  0.937  1.0
  O  O14  1  0.311  0.126  0.367  1.0
  O  O15  1  0.689  0.875  0.632  1.0
  O  O16  1  0.918  0.212  0.325  1.0
  O  O17  1  0.082  0.786  0.674  1.0
  O  O18  1  0.794  0.046  0.887  1.0
  O  O19  1  0.208  0.953  0.114  1.0
  O  O20  1  0.129  0.337  0.022  1.0
  O  O21  1  0.873  0.662  0.978  1.0
  O  O22  1  0.172  0.278  0.550  1.0
  O  O23  1  0.826  0.721  0.450  1.0
  O  O24  1  0.279  0.179  0.848  1.0
  O  O25  1  0.722  0.819  0.153  1.0
  O  O26  1  0.737  0.481  0.703  1.0
  O  O27  1  0.259  0.520  0.297  1.0
[/CIF]
.