LiFePH2O5 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(4) 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(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(5), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-60°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are three inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(3) is bonded in a single-bond geometry to one O(6) atom. In the third H site, H(4) is bonded in a single-bond geometry to one O(5) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), 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(2), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Fe(2); one H(1,2); and one H(4) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Fe(1); one H(1,2); and one H(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom.
LiFePH2O5 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. The Li(1)-O(1) bond length is 1.97 Å. The Li(1)-O(3) bond length is 1.93 Å. The Li(1)-O(4) bond length is 1.90 Å. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(4) atom. The Li(2)-O(2) bond length is 1.98 Å. The Li(2)-O(3) bond length is 1.90 Å. The Li(2)-O(4) bond length is 1.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-60°. The Fe(1)-O(10) bond length is 2.04 Å. The Fe(1)-O(2) bond length is 2.28 Å. The Fe(1)-O(6) bond length is 2.22 Å. The Fe(1)-O(7) bond length is 2.13 Å. The Fe(1)-O(8) bond length is 2.13 Å. The Fe(1)-O(9) bond length is 2.35 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(5), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-60°. The Fe(2)-O(1) bond length is 2.28 Å. The Fe(2)-O(10) bond length is 2.35 Å. The Fe(2)-O(5) bond length is 2.22 Å. The Fe(2)-O(7) bond length is 2.13 Å. The Fe(2)-O(8) bond length is 2.13 Å. The Fe(2)-O(9) bond length is 2.04 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(10) bond length is 1.58 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.58 Å. In the second P site, P(2) is bonded to one O(2), one O(4), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. The P(2)-O(2) bond length is 1.55 Å. The P(2)-O(4) bond length is 1.53 Å. The P(2)-O(8) bond length is 1.58 Å. The P(2)-O(9) bond length is 1.58 Å. There are three inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one O(5) atom. The H(1,2)-O(5) bond length is 0.98 Å. In the second H site, H(3) is bonded in a single-bond geometry to one O(6) atom. The H(3)-O(6) bond length is 0.99 Å. In the third H site, H(4) is bonded in a single-bond geometry to one O(5) atom. The H(4)-O(5) bond length is 0.99 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), 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(2), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Fe(2); one H(1,2); and one H(4) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Fe(1); one H(1,2); and one H(3) atom. The O(6)-H(1,2) bond length is 0.98 Å. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom.