LiFeP3H8O13 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form distorted LiO7 pentagonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O7 pentagonal bipyramids. In the second Fe site, Fe(2) is bonded to two equivalent O(10), two equivalent O(7), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Li(1)O7 pentagonal bipyramids. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O7 pentagonal bipyramids,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Li(1)O7 pentagonal bipyramids,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(13), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Li(1)O7 pentagonal bipyramid,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(13) and one O(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(8) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(6) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Li(1), one Fe(1), one H(1), and one H(3) atom. In the third O site, O(3) is bonded in a linear geometry to one Li(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Fe(1), one H(4), and one H(8) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Fe(2), one H(2), and one H(5) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Li(1), one H(6), and one H(7) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one P(3) and one H(3) atom.
LiFeP3H8O13 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form distorted LiO7 pentagonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The Li(1)-O(1) bond length is 2.29 Å. The Li(1)-O(10) bond length is 2.57 Å. The Li(1)-O(2) bond length is 2.46 Å. The Li(1)-O(3) bond length is 2.20 Å. The Li(1)-O(5) bond length is 2.60 Å. The Li(1)-O(8) bond length is 2.30 Å. The Li(1)-O(9) bond length is 2.47 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O7 pentagonal bipyramids. Both Fe(1)-O(2) bond lengths are 2.16 Å. Both Fe(1)-O(5) bond lengths are 2.13 Å. Both Fe(1)-O(6) bond lengths are 2.17 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(10), two equivalent O(7), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Li(1)O7 pentagonal bipyramids. Both Fe(2)-O(10) bond lengths are 2.06 Å. Both Fe(2)-O(7) bond lengths are 2.29 Å. Both Fe(2)-O(9) bond lengths are 2.11 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O7 pentagonal bipyramids,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. The P(1)-O(1) bond length is 1.49 Å. The P(1)-O(12) bond length is 1.63 Å. The P(1)-O(4) bond length is 1.64 Å. The P(1)-O(5) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Li(1)O7 pentagonal bipyramids,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. The P(2)-O(10) bond length is 1.52 Å. The P(2)-O(11) bond length is 1.65 Å. The P(2)-O(3) bond length is 1.48 Å. The P(2)-O(4) bond length is 1.62 Å. In the third P site, P(3) is bonded to one O(11), one O(12), one O(13), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Li(1)O7 pentagonal bipyramid,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. The P(3)-O(11) bond length is 1.64 Å. The P(3)-O(12) bond length is 1.61 Å. The P(3)-O(13) bond length is 1.49 Å. The P(3)-O(9) bond length is 1.51 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. The H(2)-O(7) bond length is 0.98 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(13) and one O(2) atom. The H(3)-O(13) bond length is 1.69 Å. The H(3)-O(2) bond length is 1.00 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(6) atom. The H(4)-O(6) bond length is 0.99 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(7) atom. The H(5)-O(7) bond length is 0.98 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(8) atom. The H(6)-O(8) bond length is 0.99 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(8) atom. The H(7)-O(8) bond length is 0.99 Å. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(6) atom. The H(8)-O(6) bond length is 0.99 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Li(1), one Fe(1), one H(1), and one H(3) atom. In the third O site, O(3) is bonded in a linear geometry to one Li(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Fe(1), one H(4), and one H(8) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Fe(2), one H(2), and one H(5) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Li(1), one H(6), and one H(7) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one P(3) and one H(3) atom.