LiFeP2H5O9 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(6), and one O(8) atom. Fe(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form distorted FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra. There are five inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(2) and one O(3) atom. In the second H site, H(2) is bonded in a linear geometry to one O(3) and one O(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(7) and one O(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(8) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one P(2), one H(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one P(1), and one H(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one P(2), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Li(1), one H(3), and one H(5) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one H(4) atom.
LiFeP2H5O9 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(6), and one O(8) atom. The Li(1)-O(1) bond length is 2.54 Å. The Li(1)-O(6) bond length is 2.45 Å. The Li(1)-O(8) bond length is 2.30 Å. Fe(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form distorted FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.03 Å. The Fe(1)-O(4) bond length is 2.01 Å. The Fe(1)-O(5) bond length is 1.99 Å. The Fe(1)-O(7) bond length is 2.00 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.59 Å. The P(1)-O(5) bond length is 1.52 Å. The P(1)-O(6) bond length is 1.59 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra. The P(2)-O(3) bond length is 1.53 Å. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(9) bond length is 1.61 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(2) and one O(3) atom. The H(1)-O(2) bond length is 1.03 Å. The H(1)-O(3) bond length is 1.54 Å. In the second H site, H(2) is bonded in a linear geometry to one O(3) and one O(6) atom. The H(2)-O(3) bond length is 1.53 Å. The H(2)-O(6) bond length is 1.04 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(7) and one O(8) atom. The H(3)-O(7) bond length is 1.72 Å. The H(3)-O(8) bond length is 1.00 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(9) atom. The H(4)-O(9) bond length is 1.01 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(8) atom. The H(5)-O(8) bond length is 0.99 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one P(2), one H(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one P(1), and one H(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one P(2), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Li(1), one H(3), and one H(5) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one H(4) atom.