The material described by LiFePO4 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third 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 fourth O site, O(4) is bonded in a bent 120 degrees geometry to 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   5.345
_cell_length_b   7.919
_cell_length_c   8.370
_cell_angle_alpha   89.992
_cell_angle_beta   90.008
_cell_angle_gamma   90.018
_symmetry_Int_Tables_number   1
_cell_volume   354.232
_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  0.341  0.521  0.206  1.0
  Li  Li1  1  0.341  0.021  0.294  1.0
  Li  Li2  1  0.841  0.979  0.706  1.0
  Li  Li3  1  0.841  0.479  0.794  1.0
  Fe  Fe4  1  0.476  0.679  0.560  1.0
  Fe  Fe5  1  0.476  0.179  0.939  1.0
  Fe  Fe6  1  0.976  0.821  0.060  1.0
  Fe  Fe7  1  0.976  0.321  0.440  1.0
  P  P8  1  0.003  0.246  0.065  1.0
  P  P9  1  0.003  0.746  0.435  1.0
  P  P10  1  0.503  0.254  0.565  1.0
  P  P11  1  0.504  0.754  0.935  1.0
  O  O12  1  0.246  0.355  0.049  1.0
  O  O13  1  0.246  0.855  0.451  1.0
  O  O14  1  0.746  0.145  0.549  1.0
  O  O15  1  0.746  0.645  0.951  1.0
  O  O16  1  0.344  0.737  0.089  1.0
  O  O17  1  0.344  0.237  0.410  1.0
  O  O18  1  0.844  0.763  0.590  1.0
  O  O19  1  0.844  0.263  0.911  1.0
  O  O20  1  0.116  0.061  0.079  1.0
  O  O21  1  0.116  0.561  0.421  1.0
  O  O22  1  0.616  0.439  0.579  1.0
  O  O23  1  0.616  0.939  0.921  1.0
  O  O24  1  0.843  0.292  0.210  1.0
  O  O25  1  0.843  0.792  0.290  1.0
  O  O26  1  0.343  0.208  0.710  1.0
  O  O27  1  0.343  0.708  0.790  1.0
[/CIF]
.
The material described by LiFePO4 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third 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 fourth O site, O(4) is bonded in a bent 120 degrees geometry to 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   5.345
_cell_length_b   7.919
_cell_length_c   8.370
_cell_angle_alpha   89.992
_cell_angle_beta   90.008
_cell_angle_gamma   90.018
_symmetry_Int_Tables_number   1
_cell_volume   354.232
_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  0.341  0.521  0.206  1.0
  Li  Li1  1  0.341  0.021  0.294  1.0
  Li  Li2  1  0.841  0.979  0.706  1.0
  Li  Li3  1  0.841  0.479  0.794  1.0
  Fe  Fe4  1  0.476  0.679  0.560  1.0
  Fe  Fe5  1  0.476  0.179  0.939  1.0
  Fe  Fe6  1  0.976  0.821  0.060  1.0
  Fe  Fe7  1  0.976  0.321  0.440  1.0
  P  P8  1  0.003  0.246  0.065  1.0
  P  P9  1  0.003  0.746  0.435  1.0
  P  P10  1  0.503  0.254  0.565  1.0
  P  P11  1  0.504  0.754  0.935  1.0
  O  O12  1  0.246  0.355  0.049  1.0
  O  O13  1  0.246  0.855  0.451  1.0
  O  O14  1  0.746  0.145  0.549  1.0
  O  O15  1  0.746  0.645  0.951  1.0
  O  O16  1  0.344  0.737  0.089  1.0
  O  O17  1  0.344  0.237  0.410  1.0
  O  O18  1  0.844  0.763  0.590  1.0
  O  O19  1  0.844  0.263  0.911  1.0
  O  O20  1  0.116  0.061  0.079  1.0
  O  O21  1  0.116  0.561  0.421  1.0
  O  O22  1  0.616  0.439  0.579  1.0
  O  O23  1  0.616  0.939  0.921  1.0
  O  O24  1  0.843  0.292  0.210  1.0
  O  O25  1  0.843  0.792  0.290  1.0
  O  O26  1  0.343  0.208  0.710  1.0
  O  O27  1  0.343  0.708  0.790  1.0
[/CIF]
.