The crystal structure described by LiFePO4 is Hausmannite-derived structured and 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 four equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-69°. Fe(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-69°. 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), 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), two equivalent Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.236
_cell_length_b   5.971
_cell_length_c   4.655
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.498
_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  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.781  0.250  0.530  1.0
  Fe  Fe5  1  0.719  0.750  0.030  1.0
  Fe  Fe6  1  0.281  0.250  0.970  1.0
  Fe  Fe7  1  0.219  0.750  0.470  1.0
  P  P8  1  0.094  0.250  0.419  1.0
  P  P9  1  0.406  0.750  0.919  1.0
  P  P10  1  0.594  0.250  0.081  1.0
  P  P11  1  0.906  0.750  0.581  1.0
  O  O12  1  0.094  0.250  0.745  1.0
  O  O13  1  0.834  0.546  0.714  1.0
  O  O14  1  0.834  0.954  0.714  1.0
  O  O15  1  0.906  0.750  0.255  1.0
  O  O16  1  0.044  0.750  0.710  1.0
  O  O17  1  0.406  0.750  0.245  1.0
  O  O18  1  0.166  0.046  0.286  1.0
  O  O19  1  0.666  0.454  0.214  1.0
  O  O20  1  0.334  0.546  0.786  1.0
  O  O21  1  0.334  0.954  0.786  1.0
  O  O22  1  0.956  0.250  0.290  1.0
  O  O23  1  0.456  0.250  0.210  1.0
  O  O24  1  0.544  0.750  0.790  1.0
  O  O25  1  0.594  0.250  0.755  1.0
  O  O26  1  0.666  0.046  0.214  1.0
  O  O27  1  0.166  0.454  0.286  1.0
[/CIF]
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The crystal structure described by LiFePO4 is Hausmannite-derived structured and 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 four equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-69°. Fe(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-69°. 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), 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), two equivalent Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.236
_cell_length_b   5.971
_cell_length_c   4.655
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.498
_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  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.781  0.250  0.530  1.0
  Fe  Fe5  1  0.719  0.750  0.030  1.0
  Fe  Fe6  1  0.281  0.250  0.970  1.0
  Fe  Fe7  1  0.219  0.750  0.470  1.0
  P  P8  1  0.094  0.250  0.419  1.0
  P  P9  1  0.406  0.750  0.919  1.0
  P  P10  1  0.594  0.250  0.081  1.0
  P  P11  1  0.906  0.750  0.581  1.0
  O  O12  1  0.094  0.250  0.745  1.0
  O  O13  1  0.834  0.546  0.714  1.0
  O  O14  1  0.834  0.954  0.714  1.0
  O  O15  1  0.906  0.750  0.255  1.0
  O  O16  1  0.044  0.750  0.710  1.0
  O  O17  1  0.406  0.750  0.245  1.0
  O  O18  1  0.166  0.046  0.286  1.0
  O  O19  1  0.666  0.454  0.214  1.0
  O  O20  1  0.334  0.546  0.786  1.0
  O  O21  1  0.334  0.954  0.786  1.0
  O  O22  1  0.956  0.250  0.290  1.0
  O  O23  1  0.456  0.250  0.210  1.0
  O  O24  1  0.544  0.750  0.790  1.0
  O  O25  1  0.594  0.250  0.755  1.0
  O  O26  1  0.666  0.046  0.214  1.0
  O  O27  1  0.166  0.454  0.286  1.0
[/CIF]
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