The compound described by LiFePO4 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. 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 four equivalent Fe(1)O4 tetrahedra. 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 distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 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   5.213
_cell_length_b   5.356
_cell_length_c   8.756
_cell_angle_alpha   89.621
_cell_angle_beta   89.233
_cell_angle_gamma   60.946
_symmetry_Int_Tables_number   1
_cell_volume   213.691
_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  0.295  0.333  0.680  1.0
  Fe  Fe1  1  0.629  0.667  0.180  1.0
  Li  Li2  1  0.130  0.641  0.988  1.0
  Li  Li3  1  0.770  0.359  0.488  1.0
  O  O4  1  0.974  0.396  0.317  1.0
  O  O5  1  0.370  0.604  0.817  1.0
  O  O6  1  0.377  0.425  0.465  1.0
  O  O7  1  0.802  0.576  0.964  1.0
  O  O8  1  0.304  0.557  0.184  1.0
  O  O9  1  0.861  0.443  0.684  1.0
  O  O10  1  0.514  0.040  0.268  1.0
  O  O11  1  0.555  0.960  0.767  1.0
  P  P12  1  0.292  0.350  0.307  1.0
  P  P13  1  0.642  0.650  0.807  1.0
[/CIF]
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The compound described by LiFePO4 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. 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 four equivalent Fe(1)O4 tetrahedra. 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 distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 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   5.213
_cell_length_b   5.356
_cell_length_c   8.756
_cell_angle_alpha   89.621
_cell_angle_beta   89.233
_cell_angle_gamma   60.946
_symmetry_Int_Tables_number   1
_cell_volume   213.691
_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  0.295  0.333  0.680  1.0
  Fe  Fe1  1  0.629  0.667  0.180  1.0
  Li  Li2  1  0.130  0.641  0.988  1.0
  Li  Li3  1  0.770  0.359  0.488  1.0
  O  O4  1  0.974  0.396  0.317  1.0
  O  O5  1  0.370  0.604  0.817  1.0
  O  O6  1  0.377  0.425  0.465  1.0
  O  O7  1  0.802  0.576  0.964  1.0
  O  O8  1  0.304  0.557  0.184  1.0
  O  O9  1  0.861  0.443  0.684  1.0
  O  O10  1  0.514  0.040  0.268  1.0
  O  O11  1  0.555  0.960  0.767  1.0
  P  P12  1  0.292  0.350  0.307  1.0
  P  P13  1  0.642  0.650  0.807  1.0
[/CIF]
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