The material 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 rectangular see-saw-like geometry to one O(1), one O(13), one O(2), and one O(7) atom. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(14), one O(2), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(13), one O(15), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(14), one O(16), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(12), one O(16), one O(2), one O(4), one O(6), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(14), one O(16), one O(8), and one O(9) atom. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(3), one O(5), and one O(7) atom. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(15), one O(7), and one O(9) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra and  a cornercorner with one Li(4)O4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra and  a cornercorner with one Li(4)O4 tetrahedra. In the third P site, P(3) is bonded to one O(11), one O(13), one O(16), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra and  a cornercorner with one Li(4)O4 tetrahedra. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(15) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra and  a cornercorner with one Li(4)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), 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(1) 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(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(4), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(3), one Fe(4), and one P(1) atom. In the eighth 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 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 3-coordinate geometry to one Fe(2), one Fe(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(3), one Fe(4), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted tetrahedral geometry to one Li(2), one Li(4), one Fe(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Li(3), one Fe(4), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Li(4), one Fe(1), one Fe(2), and one P(3) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.660
_cell_length_b   6.297
_cell_length_c   9.216
_cell_angle_alpha   103.473
_cell_angle_beta   82.532
_cell_angle_gamma   103.769
_symmetry_Int_Tables_number   1
_cell_volume   309.303
_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  0.344  0.369  0.110  1.0
  Li  Li1  1  0.655  0.635  0.889  1.0
  Li  Li2  1  0.888  0.463  0.251  1.0
  Li  Li3  1  0.110  0.532  0.748  1.0
  Fe  Fe4  1  0.337  0.072  0.802  1.0
  Fe  Fe5  1  0.772  0.830  0.586  1.0
  Fe  Fe6  1  0.672  0.924  0.201  1.0
  Fe  Fe7  1  0.234  0.173  0.414  1.0
  P  P8  1  0.189  0.822  0.075  1.0
  P  P9  1  0.810  0.180  0.925  1.0
  P  P10  1  0.304  0.691  0.447  1.0
  P  P11  1  0.697  0.308  0.553  1.0
  O  O12  1  0.390  0.688  0.074  1.0
  O  O13  1  0.613  0.319  0.926  1.0
  O  O14  1  0.935  0.709  0.139  1.0
  O  O15  1  0.066  0.287  0.863  1.0
  O  O16  1  0.828  0.165  0.090  1.0
  O  O17  1  0.164  0.831  0.910  1.0
  O  O18  1  0.279  0.061  0.171  1.0
  O  O19  1  0.711  0.944  0.827  1.0
  O  O20  1  0.120  0.840  0.448  1.0
  O  O21  1  0.884  0.163  0.552  1.0
  O  O22  1  0.566  0.796  0.385  1.0
  O  O23  1  0.437  0.202  0.618  1.0
  O  O24  1  0.206  0.460  0.344  1.0
  O  O25  1  0.794  0.541  0.654  1.0
  O  O26  1  0.656  0.318  0.393  1.0
  O  O27  1  0.341  0.678  0.607  1.0
[/CIF]
.
The material 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 rectangular see-saw-like geometry to one O(1), one O(13), one O(2), and one O(7) atom. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(14), one O(2), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(13), one O(15), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(14), one O(16), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(12), one O(16), one O(2), one O(4), one O(6), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(14), one O(16), one O(8), and one O(9) atom. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(3), one O(5), and one O(7) atom. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(15), one O(7), and one O(9) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra and  a cornercorner with one Li(4)O4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra and  a cornercorner with one Li(4)O4 tetrahedra. In the third P site, P(3) is bonded to one O(11), one O(13), one O(16), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra and  a cornercorner with one Li(4)O4 tetrahedra. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(15) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra and  a cornercorner with one Li(4)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), 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(1) 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(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(4), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(3), one Fe(4), and one P(1) atom. In the eighth 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 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 3-coordinate geometry to one Fe(2), one Fe(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(3), one Fe(4), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted tetrahedral geometry to one Li(2), one Li(4), one Fe(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Li(3), one Fe(4), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Li(4), one Fe(1), one Fe(2), and one P(3) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.660
_cell_length_b   6.297
_cell_length_c   9.216
_cell_angle_alpha   103.473
_cell_angle_beta   82.532
_cell_angle_gamma   103.769
_symmetry_Int_Tables_number   1
_cell_volume   309.303
_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  0.344  0.369  0.110  1.0
  Li  Li1  1  0.655  0.635  0.889  1.0
  Li  Li2  1  0.888  0.463  0.251  1.0
  Li  Li3  1  0.110  0.532  0.748  1.0
  Fe  Fe4  1  0.337  0.072  0.802  1.0
  Fe  Fe5  1  0.772  0.830  0.586  1.0
  Fe  Fe6  1  0.672  0.924  0.201  1.0
  Fe  Fe7  1  0.234  0.173  0.414  1.0
  P  P8  1  0.189  0.822  0.075  1.0
  P  P9  1  0.810  0.180  0.925  1.0
  P  P10  1  0.304  0.691  0.447  1.0
  P  P11  1  0.697  0.308  0.553  1.0
  O  O12  1  0.390  0.688  0.074  1.0
  O  O13  1  0.613  0.319  0.926  1.0
  O  O14  1  0.935  0.709  0.139  1.0
  O  O15  1  0.066  0.287  0.863  1.0
  O  O16  1  0.828  0.165  0.090  1.0
  O  O17  1  0.164  0.831  0.910  1.0
  O  O18  1  0.279  0.061  0.171  1.0
  O  O19  1  0.711  0.944  0.827  1.0
  O  O20  1  0.120  0.840  0.448  1.0
  O  O21  1  0.884  0.163  0.552  1.0
  O  O22  1  0.566  0.796  0.385  1.0
  O  O23  1  0.437  0.202  0.618  1.0
  O  O24  1  0.206  0.460  0.344  1.0
  O  O25  1  0.794  0.541  0.654  1.0
  O  O26  1  0.656  0.318  0.393  1.0
  O  O27  1  0.341  0.678  0.607  1.0
[/CIF]
.