LiFeP2HO7 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(7), and two equivalent O(2) atoms. Fe(1) is bonded to one O(2), one O(4), one O(6), one O(7), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-56°. H(1) is bonded in a linear geometry to one O(1) and one O(4) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one P(2), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom.
LiFeP2HO7 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(7), and two equivalent O(2) atoms. The Li(1)-O(1) bond length is 2.41 Å. The Li(1)-O(7) bond length is 1.98 Å. There is one shorter (2.10 Å) and one longer (2.30 Å) Li(1)-O(2) bond length. Fe(1) is bonded to one O(2), one O(4), one O(6), one O(7), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The Fe(1)-O(2) bond length is 2.32 Å. The Fe(1)-O(4) bond length is 2.10 Å. The Fe(1)-O(6) bond length is 2.02 Å. The Fe(1)-O(7) bond length is 2.20 Å. There is one shorter (2.20 Å) and one longer (2.22 Å) Fe(1)-O(5) bond length. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-62°. The P(1)-O(1) bond length is 1.59 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.59 Å. The P(1)-O(5) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-56°. The P(2)-O(3) bond length is 1.65 Å. The P(2)-O(4) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.51 Å. The P(2)-O(7) bond length is 1.53 Å. H(1) is bonded in a linear geometry to one O(1) and one O(4) atom. The H(1)-O(1) bond length is 1.04 Å. The H(1)-O(4) bond length is 1.55 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one P(2), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom.