The material structure described by LiFePO4(OH) crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(5) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-63°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Li(1)O5 square pyramids, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 51°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 36-55°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Fe(1), one Fe(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Li(1), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.166
_cell_length_b   5.426
_cell_length_c   7.416
_cell_angle_alpha   106.201
_cell_angle_beta   108.630
_cell_angle_gamma   98.172
_symmetry_Int_Tables_number   1
_cell_volume   182.940
_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
  Li  Li0  1  0.748  0.398  0.822  1.0
  Li  Li1  1  0.252  0.602  0.178  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.677  0.363  0.233  1.0
  P  P5  1  0.323  0.637  0.767  1.0
  H  H6  1  0.356  0.060  0.336  1.0
  H  H7  1  0.644  0.940  0.664  1.0
  O  O8  1  0.841  0.052  0.726  1.0
  O  O9  1  0.730  0.208  0.383  1.0
  O  O10  1  0.309  0.342  0.660  1.0
  O  O11  1  0.369  0.247  0.074  1.0
  O  O12  1  0.886  0.343  0.121  1.0
  O  O13  1  0.114  0.657  0.879  1.0
  O  O14  1  0.631  0.753  0.926  1.0
  O  O15  1  0.691  0.658  0.340  1.0
  O  O16  1  0.270  0.792  0.617  1.0
  O  O17  1  0.159  0.948  0.274  1.0
[/CIF]
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The material structure described by LiFePO4(OH) crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(5) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-63°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Li(1)O5 square pyramids, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 51°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 36-55°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Fe(1), one Fe(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Li(1), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.166
_cell_length_b   5.426
_cell_length_c   7.416
_cell_angle_alpha   106.201
_cell_angle_beta   108.630
_cell_angle_gamma   98.172
_symmetry_Int_Tables_number   1
_cell_volume   182.940
_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
  Li  Li0  1  0.748  0.398  0.822  1.0
  Li  Li1  1  0.252  0.602  0.178  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.677  0.363  0.233  1.0
  P  P5  1  0.323  0.637  0.767  1.0
  H  H6  1  0.356  0.060  0.336  1.0
  H  H7  1  0.644  0.940  0.664  1.0
  O  O8  1  0.841  0.052  0.726  1.0
  O  O9  1  0.730  0.208  0.383  1.0
  O  O10  1  0.309  0.342  0.660  1.0
  O  O11  1  0.369  0.247  0.074  1.0
  O  O12  1  0.886  0.343  0.121  1.0
  O  O13  1  0.114  0.657  0.879  1.0
  O  O14  1  0.631  0.753  0.926  1.0
  O  O15  1  0.691  0.658  0.340  1.0
  O  O16  1  0.270  0.792  0.617  1.0
  O  O17  1  0.159  0.948  0.274  1.0
[/CIF]
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