The crystal structure described by LiFePO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. Fe(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. There are two 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 trigonal planar geometry to one 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   5.061
_cell_length_b   5.062
_cell_length_c   6.296
_cell_angle_alpha   89.998
_cell_angle_beta   89.995
_cell_angle_gamma   68.388
_symmetry_Int_Tables_number   1
_cell_volume   149.981
_cell_formula_units_Z   2
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
  Fe  Fe0  1  0.182  0.182  0.250  1.0
  Fe  Fe1  1  0.818  0.818  0.750  1.0
  Li  Li2  1  0.500  0.500  1.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.186  0.746  0.250  1.0
  O  O5  1  0.254  0.814  0.750  1.0
  O  O6  1  0.746  0.186  0.250  1.0
  O  O7  1  0.814  0.254  0.750  1.0
  O  O8  1  0.256  0.256  0.551  1.0
  O  O9  1  0.256  0.256  0.949  1.0
  O  O10  1  0.744  0.744  0.051  1.0
  O  O11  1  0.744  0.744  0.449  1.0
  P  P12  1  0.146  0.146  0.750  1.0
  P  P13  1  0.854  0.854  0.250  1.0
[/CIF]
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The crystal structure described by LiFePO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. Fe(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. There are two 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 trigonal planar geometry to one 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   5.061
_cell_length_b   5.062
_cell_length_c   6.296
_cell_angle_alpha   89.998
_cell_angle_beta   89.995
_cell_angle_gamma   68.388
_symmetry_Int_Tables_number   1
_cell_volume   149.981
_cell_formula_units_Z   2
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
  Fe  Fe0  1  0.182  0.182  0.250  1.0
  Fe  Fe1  1  0.818  0.818  0.750  1.0
  Li  Li2  1  0.500  0.500  1.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.186  0.746  0.250  1.0
  O  O5  1  0.254  0.814  0.750  1.0
  O  O6  1  0.746  0.186  0.250  1.0
  O  O7  1  0.814  0.254  0.750  1.0
  O  O8  1  0.256  0.256  0.551  1.0
  O  O9  1  0.256  0.256  0.949  1.0
  O  O10  1  0.744  0.744  0.051  1.0
  O  O11  1  0.744  0.744  0.449  1.0
  P  P12  1  0.146  0.146  0.750  1.0
  P  P13  1  0.854  0.854  0.250  1.0
[/CIF]
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