Li2FePHO5 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 3-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(5) atoms. 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 and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. 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 and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. 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 and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-57°. 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 1-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(2), and one P(1) atom.
Li2FePHO5 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 3-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(4) atoms. The Li(1)-O(2) bond length is 2.01 Å. The Li(1)-O(3) bond length is 1.96 Å. The Li(1)-O(5) bond length is 2.49 Å. There is one shorter (1.96 Å) and one longer (2.51 Å) Li(1)-O(4) bond length. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(5) atoms. The Li(2)-O(1) bond length is 1.96 Å. The Li(2)-O(3) bond length is 2.30 Å. The Li(2)-O(4) bond length is 2.16 Å. There is one shorter (1.92 Å) and one longer (2.47 Å) Li(2)-O(5) bond length. 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 and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. Both Fe(1)-O(1) bond lengths are 2.23 Å. Both Fe(1)-O(2) bond lengths are 2.10 Å. Both Fe(1)-O(3) bond lengths are 2.24 Å. 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 and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. Both Fe(2)-O(1) bond lengths are 2.10 Å. Both Fe(2)-O(4) bond lengths are 2.26 Å. Both Fe(2)-O(5) bond lengths are 2.16 Å. 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 and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-57°. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.57 Å. The P(1)-O(5) bond length is 1.56 Å. H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(2), and one P(1) atom.