The compound described by LiFePO4 crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. Fe(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), and two equivalent O(4) 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 to one Li(1), two equivalent Fe(1), and one P(1) atom to form distorted OLiFe2P trigonal pyramids that share corners with three equivalent O(2)Li2FeP tetrahedra, corners with two equivalent O(1)LiFe2P trigonal pyramids, and  an edgeedge with one O(2)Li2FeP tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), and one P(1) atom to form distorted OLi2FeP tetrahedra that share corners with two equivalent O(2)Li2FeP tetrahedra, corners with three equivalent O(1)LiFe2P trigonal pyramids, and  an edgeedge with one O(1)LiFe2P trigonal pyramid. 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 4-coordinate geometry to one Li(1), two equivalent Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.764
_cell_length_b   6.915
_cell_length_c   9.541
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.305
_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  0.008  0.095  0.032  1.0
  Li  Li1  1  0.992  0.595  0.468  1.0
  Li  Li2  1  0.492  0.905  0.532  1.0
  Li  Li3  1  0.508  0.405  0.968  1.0
  Fe  Fe4  1  0.456  0.768  0.186  1.0
  Fe  Fe5  1  0.544  0.268  0.314  1.0
  Fe  Fe6  1  0.044  0.232  0.686  1.0
  Fe  Fe7  1  0.956  0.732  0.814  1.0
  P  P8  1  0.906  0.503  0.154  1.0
  P  P9  1  0.094  0.003  0.346  1.0
  P  P10  1  0.594  0.497  0.654  1.0
  P  P11  1  0.406  0.997  0.846  1.0
  O  O12  1  0.787  0.669  0.060  1.0
  O  O13  1  0.785  0.305  0.106  1.0
  O  O14  1  0.230  0.503  0.158  1.0
  O  O15  1  0.234  0.035  0.199  1.0
  O  O16  1  0.766  0.535  0.301  1.0
  O  O17  1  0.770  0.003  0.342  1.0
  O  O18  1  0.215  0.805  0.394  1.0
  O  O19  1  0.213  0.169  0.440  1.0
  O  O20  1  0.713  0.331  0.560  1.0
  O  O21  1  0.715  0.695  0.606  1.0
  O  O22  1  0.270  0.497  0.658  1.0
  O  O23  1  0.266  0.965  0.699  1.0
  O  O24  1  0.734  0.465  0.801  1.0
  O  O25  1  0.730  0.997  0.842  1.0
  O  O26  1  0.285  0.195  0.894  1.0
  O  O27  1  0.287  0.831  0.940  1.0
[/CIF]
.
The compound described by LiFePO4 crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. Fe(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), and two equivalent O(4) 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 to one Li(1), two equivalent Fe(1), and one P(1) atom to form distorted OLiFe2P trigonal pyramids that share corners with three equivalent O(2)Li2FeP tetrahedra, corners with two equivalent O(1)LiFe2P trigonal pyramids, and  an edgeedge with one O(2)Li2FeP tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), and one P(1) atom to form distorted OLi2FeP tetrahedra that share corners with two equivalent O(2)Li2FeP tetrahedra, corners with three equivalent O(1)LiFe2P trigonal pyramids, and  an edgeedge with one O(1)LiFe2P trigonal pyramid. 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 4-coordinate geometry to one Li(1), two equivalent Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiFePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.764
_cell_length_b   6.915
_cell_length_c   9.541
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.305
_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  0.008  0.095  0.032  1.0
  Li  Li1  1  0.992  0.595  0.468  1.0
  Li  Li2  1  0.492  0.905  0.532  1.0
  Li  Li3  1  0.508  0.405  0.968  1.0
  Fe  Fe4  1  0.456  0.768  0.186  1.0
  Fe  Fe5  1  0.544  0.268  0.314  1.0
  Fe  Fe6  1  0.044  0.232  0.686  1.0
  Fe  Fe7  1  0.956  0.732  0.814  1.0
  P  P8  1  0.906  0.503  0.154  1.0
  P  P9  1  0.094  0.003  0.346  1.0
  P  P10  1  0.594  0.497  0.654  1.0
  P  P11  1  0.406  0.997  0.846  1.0
  O  O12  1  0.787  0.669  0.060  1.0
  O  O13  1  0.785  0.305  0.106  1.0
  O  O14  1  0.230  0.503  0.158  1.0
  O  O15  1  0.234  0.035  0.199  1.0
  O  O16  1  0.766  0.535  0.301  1.0
  O  O17  1  0.770  0.003  0.342  1.0
  O  O18  1  0.215  0.805  0.394  1.0
  O  O19  1  0.213  0.169  0.440  1.0
  O  O20  1  0.713  0.331  0.560  1.0
  O  O21  1  0.715  0.695  0.606  1.0
  O  O22  1  0.270  0.497  0.658  1.0
  O  O23  1  0.266  0.965  0.699  1.0
  O  O24  1  0.734  0.465  0.801  1.0
  O  O25  1  0.730  0.997  0.842  1.0
  O  O26  1  0.285  0.195  0.894  1.0
  O  O27  1  0.287  0.831  0.940  1.0
[/CIF]
.