Li2Fe2P4H3O16 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(16), and one O(8) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(15), one O(2), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(14), one O(16), one O(3), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(15), one O(16), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-51°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-42°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-41°. In the fourth P site, P(4) is bonded to one O(1), one O(13), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-50°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(13) atom. In the third H site, H(3) is bonded in a linear geometry to one O(10) and one O(7) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Li(1), one Fe(2), and one P(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Fe(1) and one P(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) 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 H(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one P(2), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(4) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(2), one P(3), and one H(3) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Fe(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(4) and one H(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted linear geometry to one Fe(1) and one P(1) atom. In the sixteenth O site, O(16) is bonded in a T-shaped geometry to one Li(2), one Fe(2), and one P(1) atom.
Li2Fe2P4H3O16 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(5), one O(7), and one O(9) atom. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-O(5) bond length is 1.97 Å. The Li(1)-O(7) bond length is 1.93 Å. The Li(1)-O(9) bond length is 1.98 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(16), and one O(8) atom. The Li(2)-O(10) bond length is 1.99 Å. The Li(2)-O(12) bond length is 1.97 Å. The Li(2)-O(16) bond length is 2.08 Å. The Li(2)-O(8) bond length is 1.96 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(15), one O(2), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Fe(1)-O(11) bond length is 2.07 Å. The Fe(1)-O(15) bond length is 1.95 Å. The Fe(1)-O(2) bond length is 1.95 Å. The Fe(1)-O(6) bond length is 2.11 Å. The Fe(1)-O(8) bond length is 2.09 Å. The Fe(1)-O(9) bond length is 2.09 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(14), one O(16), one O(3), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Fe(2)-O(1) bond length is 2.03 Å. The Fe(2)-O(12) bond length is 2.02 Å. The Fe(2)-O(14) bond length is 2.00 Å. The Fe(2)-O(16) bond length is 2.02 Å. The Fe(2)-O(3) bond length is 1.99 Å. The Fe(2)-O(5) bond length is 2.03 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(15), one O(16), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-51°. The P(1)-O(15) bond length is 1.52 Å. The P(1)-O(16) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.58 Å. The P(1)-O(8) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(11), one O(12), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-42°. The P(2)-O(11) bond length is 1.55 Å. The P(2)-O(12) bond length is 1.57 Å. The P(2)-O(3) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(10), one O(14), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-41°. The P(3)-O(10) bond length is 1.59 Å. The P(3)-O(14) bond length is 1.53 Å. The P(3)-O(5) bond length is 1.55 Å. The P(3)-O(6) bond length is 1.54 Å. In the fourth P site, P(4) is bonded to one O(1), one O(13), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-50°. The P(4)-O(1) bond length is 1.54 Å. The P(4)-O(13) bond length is 1.58 Å. The P(4)-O(2) bond length is 1.53 Å. The P(4)-O(9) bond length is 1.55 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. The H(1)-O(4) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(13) atom. The H(2)-O(13) bond length is 1.00 Å. In the third H site, H(3) is bonded in a linear geometry to one O(10) and one O(7) atom. The H(3)-O(10) bond length is 1.03 Å. The H(3)-O(7) bond length is 1.57 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Li(1), one Fe(2), and one P(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Fe(1) and one P(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) 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 H(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one P(2), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(4) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(2), one P(3), and one H(3) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Fe(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(4) and one H(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted linear geometry to one Fe(1) and one P(1) atom. In the sixteenth O site, O(16) is bonded in a T-shaped geometry to one Li(2), one Fe(2), and one P(1) atom.