The crystal structure described by LiFePO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(6), and two equivalent O(9) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(4), one O(7), and one O(8) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-54°. In the second P site, P(2) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), 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 distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom. is represented by the CIF file [CIF]
data_LiFePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.799
_cell_length_b   6.946
_cell_length_c   8.143
_cell_angle_alpha   90.323
_cell_angle_beta   92.045
_cell_angle_gamma   115.227
_symmetry_Int_Tables_number   1
_cell_volume   347.568
_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  0.301  0.800  0.431  1.0
  Li  Li1  1  0.208  0.273  0.070  1.0
  Li  Li2  1  0.792  0.727  0.930  1.0
  Li  Li3  1  0.699  0.200  0.569  1.0
  Fe  Fe4  1  0.247  0.497  0.748  1.0
  Fe  Fe5  1  0.246  0.997  0.754  1.0
  Fe  Fe6  1  0.754  0.003  0.246  1.0
  Fe  Fe7  1  0.753  0.503  0.252  1.0
  P  P8  1  0.240  0.755  0.089  1.0
  P  P9  1  0.261  0.242  0.412  1.0
  P  P10  1  0.739  0.758  0.588  1.0
  P  P11  1  0.760  0.245  0.911  1.0
  O  O12  1  0.135  0.866  0.975  1.0
  O  O13  1  0.088  0.640  0.230  1.0
  O  O14  1  0.228  0.741  0.669  1.0
  O  O15  1  0.288  0.590  0.986  1.0
  O  O16  1  0.200  0.393  0.519  1.0
  O  O17  1  0.447  0.923  0.179  1.0
  O  O18  1  0.059  0.080  0.313  1.0
  O  O19  1  0.272  0.258  0.832  1.0
  O  O20  1  0.642  0.883  0.478  1.0
  O  O21  1  0.419  0.368  0.278  1.0
  O  O22  1  0.581  0.632  0.722  1.0
  O  O23  1  0.358  0.117  0.522  1.0
  O  O24  1  0.728  0.742  0.168  1.0
  O  O25  1  0.941  0.920  0.687  1.0
  O  O26  1  0.553  0.077  0.821  1.0
  O  O27  1  0.800  0.607  0.481  1.0
  O  O28  1  0.712  0.410  0.014  1.0
  O  O29  1  0.772  0.259  0.331  1.0
  O  O30  1  0.912  0.360  0.770  1.0
  O  O31  1  0.865  0.134  0.025  1.0
[/CIF]
.
The crystal structure described by LiFePO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(6), and two equivalent O(9) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(4), one O(7), and one O(8) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-54°. In the second P site, P(2) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), 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 distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom. is represented by the CIF file [CIF]
data_LiFePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.799
_cell_length_b   6.946
_cell_length_c   8.143
_cell_angle_alpha   90.323
_cell_angle_beta   92.045
_cell_angle_gamma   115.227
_symmetry_Int_Tables_number   1
_cell_volume   347.568
_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  0.301  0.800  0.431  1.0
  Li  Li1  1  0.208  0.273  0.070  1.0
  Li  Li2  1  0.792  0.727  0.930  1.0
  Li  Li3  1  0.699  0.200  0.569  1.0
  Fe  Fe4  1  0.247  0.497  0.748  1.0
  Fe  Fe5  1  0.246  0.997  0.754  1.0
  Fe  Fe6  1  0.754  0.003  0.246  1.0
  Fe  Fe7  1  0.753  0.503  0.252  1.0
  P  P8  1  0.240  0.755  0.089  1.0
  P  P9  1  0.261  0.242  0.412  1.0
  P  P10  1  0.739  0.758  0.588  1.0
  P  P11  1  0.760  0.245  0.911  1.0
  O  O12  1  0.135  0.866  0.975  1.0
  O  O13  1  0.088  0.640  0.230  1.0
  O  O14  1  0.228  0.741  0.669  1.0
  O  O15  1  0.288  0.590  0.986  1.0
  O  O16  1  0.200  0.393  0.519  1.0
  O  O17  1  0.447  0.923  0.179  1.0
  O  O18  1  0.059  0.080  0.313  1.0
  O  O19  1  0.272  0.258  0.832  1.0
  O  O20  1  0.642  0.883  0.478  1.0
  O  O21  1  0.419  0.368  0.278  1.0
  O  O22  1  0.581  0.632  0.722  1.0
  O  O23  1  0.358  0.117  0.522  1.0
  O  O24  1  0.728  0.742  0.168  1.0
  O  O25  1  0.941  0.920  0.687  1.0
  O  O26  1  0.553  0.077  0.821  1.0
  O  O27  1  0.800  0.607  0.481  1.0
  O  O28  1  0.712  0.410  0.014  1.0
  O  O29  1  0.772  0.259  0.331  1.0
  O  O30  1  0.912  0.360  0.770  1.0
  O  O31  1  0.865  0.134  0.025  1.0
[/CIF]
.