The material described by LiFePO4 is Chalcostibite-derived structured and 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(2), one O(5), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(6), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra and corners with three equivalent Li(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra and corners with three equivalent Li(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate 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 trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(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(1), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), 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(2), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.736
_cell_length_b   8.088
_cell_length_c   8.536
_cell_angle_alpha   89.975
_cell_angle_beta   90.011
_cell_angle_gamma   89.982
_symmetry_Int_Tables_number   1
_cell_volume   326.977
_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  0.062  0.111  0.004  1.0
  Li  Li1  1  0.562  0.389  0.504  1.0
  Li  Li2  1  0.061  0.610  0.496  1.0
  Li  Li3  1  0.561  0.890  0.996  1.0
  Fe  Fe4  1  0.960  0.565  0.844  1.0
  Fe  Fe5  1  0.459  0.935  0.344  1.0
  Fe  Fe6  1  0.960  0.064  0.656  1.0
  Fe  Fe7  1  0.461  0.435  0.156  1.0
  P  P8  1  0.550  0.242  0.832  1.0
  P  P9  1  0.051  0.259  0.332  1.0
  P  P10  1  0.550  0.742  0.668  1.0
  P  P11  1  0.050  0.758  0.168  1.0
  O  O12  1  0.691  0.097  0.919  1.0
  O  O13  1  0.192  0.403  0.419  1.0
  O  O14  1  0.692  0.596  0.582  1.0
  O  O15  1  0.191  0.904  0.082  1.0
  O  O16  1  0.113  0.092  0.424  1.0
  O  O17  1  0.613  0.408  0.924  1.0
  O  O18  1  0.113  0.592  0.076  1.0
  O  O19  1  0.613  0.908  0.575  1.0
  O  O20  1  0.228  0.211  0.813  1.0
  O  O21  1  0.728  0.289  0.313  1.0
  O  O22  1  0.228  0.711  0.687  1.0
  O  O23  1  0.727  0.788  0.187  1.0
  O  O24  1  0.689  0.259  0.669  1.0
  O  O25  1  0.189  0.241  0.169  1.0
  O  O26  1  0.689  0.759  0.831  1.0
  O  O27  1  0.188  0.741  0.331  1.0
[/CIF]
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The material described by LiFePO4 is Chalcostibite-derived structured and 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(2), one O(5), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(6), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(7) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra and corners with three equivalent Li(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra and corners with three equivalent Li(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate 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 trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(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(1), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), 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(2), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.736
_cell_length_b   8.088
_cell_length_c   8.536
_cell_angle_alpha   89.975
_cell_angle_beta   90.011
_cell_angle_gamma   89.982
_symmetry_Int_Tables_number   1
_cell_volume   326.977
_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  0.062  0.111  0.004  1.0
  Li  Li1  1  0.562  0.389  0.504  1.0
  Li  Li2  1  0.061  0.610  0.496  1.0
  Li  Li3  1  0.561  0.890  0.996  1.0
  Fe  Fe4  1  0.960  0.565  0.844  1.0
  Fe  Fe5  1  0.459  0.935  0.344  1.0
  Fe  Fe6  1  0.960  0.064  0.656  1.0
  Fe  Fe7  1  0.461  0.435  0.156  1.0
  P  P8  1  0.550  0.242  0.832  1.0
  P  P9  1  0.051  0.259  0.332  1.0
  P  P10  1  0.550  0.742  0.668  1.0
  P  P11  1  0.050  0.758  0.168  1.0
  O  O12  1  0.691  0.097  0.919  1.0
  O  O13  1  0.192  0.403  0.419  1.0
  O  O14  1  0.692  0.596  0.582  1.0
  O  O15  1  0.191  0.904  0.082  1.0
  O  O16  1  0.113  0.092  0.424  1.0
  O  O17  1  0.613  0.408  0.924  1.0
  O  O18  1  0.113  0.592  0.076  1.0
  O  O19  1  0.613  0.908  0.575  1.0
  O  O20  1  0.228  0.211  0.813  1.0
  O  O21  1  0.728  0.289  0.313  1.0
  O  O22  1  0.228  0.711  0.687  1.0
  O  O23  1  0.727  0.788  0.187  1.0
  O  O24  1  0.689  0.259  0.669  1.0
  O  O25  1  0.189  0.241  0.169  1.0
  O  O26  1  0.689  0.759  0.831  1.0
  O  O27  1  0.188  0.741  0.331  1.0
[/CIF]
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