The material described by LiFePO4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(4) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-48°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Fe(1), and one P(1) atom. In the second O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent 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   4.990
_cell_length_b   4.989
_cell_length_c   16.325
_cell_angle_alpha   94.682
_cell_angle_beta   85.314
_cell_angle_gamma   78.128
_symmetry_Int_Tables_number   1
_cell_volume   394.370
_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  0.547  0.800  0.937  1.0
  Li  Li1  1  0.800  0.547  0.563  1.0
  Li  Li2  1  0.200  0.453  0.437  1.0
  Li  Li3  1  0.453  0.200  0.063  1.0
  Fe  Fe4  1  0.168  0.678  0.251  1.0
  Fe  Fe5  1  0.832  0.323  0.749  1.0
  Fe  Fe6  1  0.322  0.832  0.751  1.0
  Fe  Fe7  1  0.678  0.168  0.249  1.0
  P  P8  1  0.282  0.372  0.637  1.0
  P  P9  1  0.372  0.282  0.863  1.0
  P  P10  1  0.628  0.718  0.137  1.0
  P  P11  1  0.718  0.628  0.363  1.0
  O  O12  1  0.069  0.589  0.699  1.0
  O  O13  1  0.411  0.932  0.199  1.0
  O  O14  1  0.589  0.068  0.801  1.0
  O  O15  1  0.931  0.411  0.301  1.0
  O  O16  1  0.086  0.240  0.839  1.0
  O  O17  1  0.760  0.914  0.339  1.0
  O  O18  1  0.240  0.086  0.661  1.0
  O  O19  1  0.914  0.760  0.161  1.0
  O  O20  1  0.429  0.573  0.846  1.0
  O  O21  1  0.427  0.571  0.346  1.0
  O  O22  1  0.573  0.429  0.654  1.0
  O  O23  1  0.571  0.427  0.154  1.0
  O  O24  1  0.218  0.412  0.549  1.0
  O  O25  1  0.588  0.782  0.049  1.0
  O  O26  1  0.412  0.218  0.951  1.0
  O  O27  1  0.782  0.588  0.451  1.0
[/CIF]
.
The material described by LiFePO4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(4) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-48°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Fe(1), and one P(1) atom. In the second O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent 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   4.990
_cell_length_b   4.989
_cell_length_c   16.325
_cell_angle_alpha   94.682
_cell_angle_beta   85.314
_cell_angle_gamma   78.128
_symmetry_Int_Tables_number   1
_cell_volume   394.370
_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  0.547  0.800  0.937  1.0
  Li  Li1  1  0.800  0.547  0.563  1.0
  Li  Li2  1  0.200  0.453  0.437  1.0
  Li  Li3  1  0.453  0.200  0.063  1.0
  Fe  Fe4  1  0.168  0.678  0.251  1.0
  Fe  Fe5  1  0.832  0.323  0.749  1.0
  Fe  Fe6  1  0.322  0.832  0.751  1.0
  Fe  Fe7  1  0.678  0.168  0.249  1.0
  P  P8  1  0.282  0.372  0.637  1.0
  P  P9  1  0.372  0.282  0.863  1.0
  P  P10  1  0.628  0.718  0.137  1.0
  P  P11  1  0.718  0.628  0.363  1.0
  O  O12  1  0.069  0.589  0.699  1.0
  O  O13  1  0.411  0.932  0.199  1.0
  O  O14  1  0.589  0.068  0.801  1.0
  O  O15  1  0.931  0.411  0.301  1.0
  O  O16  1  0.086  0.240  0.839  1.0
  O  O17  1  0.760  0.914  0.339  1.0
  O  O18  1  0.240  0.086  0.661  1.0
  O  O19  1  0.914  0.760  0.161  1.0
  O  O20  1  0.429  0.573  0.846  1.0
  O  O21  1  0.427  0.571  0.346  1.0
  O  O22  1  0.573  0.429  0.654  1.0
  O  O23  1  0.571  0.427  0.154  1.0
  O  O24  1  0.218  0.412  0.549  1.0
  O  O25  1  0.588  0.782  0.049  1.0
  O  O26  1  0.412  0.218  0.951  1.0
  O  O27  1  0.782  0.588  0.451  1.0
[/CIF]
.