The structure described by LiFePO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-78°. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with four equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.972
_cell_length_b   6.327
_cell_length_c   9.530
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   299.768
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.469  0.750  0.149  1.0
  Fe  Fe5  1  0.969  0.250  0.351  1.0
  Fe  Fe6  1  0.031  0.750  0.649  1.0
  Fe  Fe7  1  0.531  0.250  0.851  1.0
  P  P8  1  0.463  0.250  0.182  1.0
  P  P9  1  0.963  0.750  0.318  1.0
  P  P10  1  0.037  0.250  0.682  1.0
  P  P11  1  0.537  0.750  0.818  1.0
  O  O12  1  0.771  0.250  0.157  1.0
  O  O13  1  0.335  0.052  0.112  1.0
  O  O14  1  0.335  0.448  0.112  1.0
  O  O15  1  0.893  0.750  0.157  1.0
  O  O16  1  0.393  0.250  0.343  1.0
  O  O17  1  0.835  0.948  0.388  1.0
  O  O18  1  0.835  0.552  0.388  1.0
  O  O19  1  0.271  0.750  0.343  1.0
  O  O20  1  0.729  0.250  0.657  1.0
  O  O21  1  0.165  0.052  0.612  1.0
  O  O22  1  0.165  0.448  0.612  1.0
  O  O23  1  0.607  0.750  0.657  1.0
  O  O24  1  0.107  0.250  0.843  1.0
  O  O25  1  0.665  0.552  0.888  1.0
  O  O26  1  0.665  0.948  0.888  1.0
  O  O27  1  0.229  0.750  0.843  1.0
[/CIF]
.
The structure described by LiFePO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-78°. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with four equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.972
_cell_length_b   6.327
_cell_length_c   9.530
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   299.768
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.469  0.750  0.149  1.0
  Fe  Fe5  1  0.969  0.250  0.351  1.0
  Fe  Fe6  1  0.031  0.750  0.649  1.0
  Fe  Fe7  1  0.531  0.250  0.851  1.0
  P  P8  1  0.463  0.250  0.182  1.0
  P  P9  1  0.963  0.750  0.318  1.0
  P  P10  1  0.037  0.250  0.682  1.0
  P  P11  1  0.537  0.750  0.818  1.0
  O  O12  1  0.771  0.250  0.157  1.0
  O  O13  1  0.335  0.052  0.112  1.0
  O  O14  1  0.335  0.448  0.112  1.0
  O  O15  1  0.893  0.750  0.157  1.0
  O  O16  1  0.393  0.250  0.343  1.0
  O  O17  1  0.835  0.948  0.388  1.0
  O  O18  1  0.835  0.552  0.388  1.0
  O  O19  1  0.271  0.750  0.343  1.0
  O  O20  1  0.729  0.250  0.657  1.0
  O  O21  1  0.165  0.052  0.612  1.0
  O  O22  1  0.165  0.448  0.612  1.0
  O  O23  1  0.607  0.750  0.657  1.0
  O  O24  1  0.107  0.250  0.843  1.0
  O  O25  1  0.665  0.552  0.888  1.0
  O  O26  1  0.665  0.948  0.888  1.0
  O  O27  1  0.229  0.750  0.843  1.0
[/CIF]
.