The material structure described by LiFePO4(OH) crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(13), one O(19), and one O(3) atom to form distorted LiO5 square pyramids that share corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Li(3)O5 square pyramid, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-66°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(12), one O(16), one O(2), one O(20), and one O(6) atom. In the third Li site, Li(3) is bonded to one O(1), one O(15), one O(19), one O(5), and one O(9) atom to form distorted LiO5 square pyramids that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)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 51-66°. In the fourth Li site, Li(4) is bonded to one O(11), one O(18), one O(2), one O(20), and one O(8) atom to form distorted LiO5 square pyramids that share corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-67°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(14), one O(15), one O(16), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(3)O5 square pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(15), one O(19), one O(2), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Li(1)O5 square pyramid,  an edgeedge with one Li(3)O5 square pyramid, and  an edgeedge with one Li(4)O5 square pyramid. The corner-sharing octahedral tilt angles are 51°. In the third Fe site, Fe(3) is bonded to one O(1), one O(12), one O(18), one O(20), one O(3), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Li(1)O5 square pyramid,  an edgeedge with one Li(3)O5 square pyramid, and  an edgeedge with one Li(4)O5 square pyramid. The corner-sharing octahedral tilt angles are 51°. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(17), one O(18), one O(3), one O(4), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(4)O5 square pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one Li(3)O5 square pyramid, and  an edgeedge with one Li(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 36-53°. In the second P site, P(2) is bonded to one O(11), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(4)O5 square pyramid, and  an edgeedge with one Li(4)O5 square pyramid. The corner-sharing octahedral tilt angles range from 36-52°. In the third P site, P(3) is bonded to one O(10), one O(13), one O(14), and one O(19) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one Li(3)O5 square pyramid, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 36-53°. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(17), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and  a cornercorner with one Li(4)O5 square pyramid. The corner-sharing octahedral tilt angles range from 36-53°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(18) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(15) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(3), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(1), one Fe(3), one Fe(4), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Li(2), one Fe(1), one Fe(2), and one H(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(4), one Fe(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Li(3), one Fe(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a T-shaped geometry to one Li(1), one Fe(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a T-shaped geometry to one Li(4), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(1), one Fe(4), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Li(3), one Fe(1), one Fe(2), and one H(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one P(4) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Li(4), one Fe(3), one Fe(4), and one H(2) atom. In the nineteenth O site, O(19) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(2), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(4), one Fe(3), and one P(4) atom. is represented by the CIF file [CIF]
data_LiFePHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.179
_cell_length_b   5.425
_cell_length_c   7.395
_cell_angle_alpha   106.312
_cell_angle_beta   109.462
_cell_angle_gamma   97.776
_symmetry_Int_Tables_number   1
_cell_volume   181.916
_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  0.000  0.001  0.503  1.0
  Fe  Fe1  1  0.001  0.000  0.002  1.0
  H  H2  1  0.357  0.065  0.345  1.0
  H  H3  1  0.644  0.937  0.660  1.0
  Li  Li4  1  0.255  0.603  0.210  1.0
  Li  Li5  1  0.749  0.400  0.807  1.0
  O  O6  1  0.114  0.662  0.877  1.0
  O  O7  1  0.160  0.952  0.280  1.0
  O  O8  1  0.273  0.790  0.615  1.0
  O  O9  1  0.309  0.343  0.664  1.0
  O  O10  1  0.634  0.753  0.929  1.0
  O  O11  1  0.366  0.249  0.076  1.0
  O  O12  1  0.693  0.657  0.342  1.0
  O  O13  1  0.728  0.210  0.388  1.0
  O  O14  1  0.841  0.050  0.726  1.0
  O  O15  1  0.886  0.339  0.127  1.0
  P  P16  1  0.325  0.639  0.769  1.0
  P  P17  1  0.676  0.362  0.235  1.0
[/CIF]
.
The material structure described by LiFePO4(OH) crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(13), one O(19), and one O(3) atom to form distorted LiO5 square pyramids that share corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Li(3)O5 square pyramid, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-66°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(12), one O(16), one O(2), one O(20), and one O(6) atom. In the third Li site, Li(3) is bonded to one O(1), one O(15), one O(19), one O(5), and one O(9) atom to form distorted LiO5 square pyramids that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)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 51-66°. In the fourth Li site, Li(4) is bonded to one O(11), one O(18), one O(2), one O(20), and one O(8) atom to form distorted LiO5 square pyramids that share corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-67°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(14), one O(15), one O(16), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(3)O5 square pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(15), one O(19), one O(2), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Li(1)O5 square pyramid,  an edgeedge with one Li(3)O5 square pyramid, and  an edgeedge with one Li(4)O5 square pyramid. The corner-sharing octahedral tilt angles are 51°. In the third Fe site, Fe(3) is bonded to one O(1), one O(12), one O(18), one O(20), one O(3), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Li(1)O5 square pyramid,  an edgeedge with one Li(3)O5 square pyramid, and  an edgeedge with one Li(4)O5 square pyramid. The corner-sharing octahedral tilt angles are 51°. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(17), one O(18), one O(3), one O(4), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(4)O5 square pyramids,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one Li(3)O5 square pyramid, and  an edgeedge with one Li(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 36-53°. In the second P site, P(2) is bonded to one O(11), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(4)O5 square pyramid, and  an edgeedge with one Li(4)O5 square pyramid. The corner-sharing octahedral tilt angles range from 36-52°. In the third P site, P(3) is bonded to one O(10), one O(13), one O(14), and one O(19) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one Li(3)O5 square pyramid, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 36-53°. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(17), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and  a cornercorner with one Li(4)O5 square pyramid. The corner-sharing octahedral tilt angles range from 36-53°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(18) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(15) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(3), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(1), one Fe(3), one Fe(4), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Li(2), one Fe(1), one Fe(2), and one H(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(4), one Fe(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Li(3), one Fe(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a T-shaped geometry to one Li(1), one Fe(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a T-shaped geometry to one Li(4), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(1), one Fe(4), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Li(3), one Fe(1), one Fe(2), and one H(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one P(4) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Li(4), one Fe(3), one Fe(4), and one H(2) atom. In the nineteenth O site, O(19) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(2), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(4), one Fe(3), and one P(4) atom. is represented by the CIF file [CIF]
data_LiFePHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.179
_cell_length_b   5.425
_cell_length_c   7.395
_cell_angle_alpha   106.312
_cell_angle_beta   109.462
_cell_angle_gamma   97.776
_symmetry_Int_Tables_number   1
_cell_volume   181.916
_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  0.000  0.001  0.503  1.0
  Fe  Fe1  1  0.001  0.000  0.002  1.0
  H  H2  1  0.357  0.065  0.345  1.0
  H  H3  1  0.644  0.937  0.660  1.0
  Li  Li4  1  0.255  0.603  0.210  1.0
  Li  Li5  1  0.749  0.400  0.807  1.0
  O  O6  1  0.114  0.662  0.877  1.0
  O  O7  1  0.160  0.952  0.280  1.0
  O  O8  1  0.273  0.790  0.615  1.0
  O  O9  1  0.309  0.343  0.664  1.0
  O  O10  1  0.634  0.753  0.929  1.0
  O  O11  1  0.366  0.249  0.076  1.0
  O  O12  1  0.693  0.657  0.342  1.0
  O  O13  1  0.728  0.210  0.388  1.0
  O  O14  1  0.841  0.050  0.726  1.0
  O  O15  1  0.886  0.339  0.127  1.0
  P  P16  1  0.325  0.639  0.769  1.0
  P  P17  1  0.676  0.362  0.235  1.0
[/CIF]
.