Li4Fe2P4H3O16 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(14), one O(4), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 72°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(10), one O(15), one O(5), one O(7), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(2), one O(7), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(13), one O(16), and one O(3) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(14), one O(15), one O(2), 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, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(16), 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, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(2), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 34-55°. 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(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 20-52°. 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(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 23-52°. In the fourth P site, P(4) is bonded to one O(1), one O(13), one O(15), 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  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 34-54°. 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 3-coordinate geometry to one Li(1), one Fe(2), and one P(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(4), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(3), 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(3), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one P(3), and one H(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(4), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Li(3), one Fe(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(4), one P(4), and one H(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(4), one Fe(2), and one P(1) atom.
Li4Fe2P4H3O16 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(14), one O(4), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 72°. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(14) bond length is 2.02 Å. The Li(1)-O(4) bond length is 2.09 Å. The Li(1)-O(6) bond length is 1.98 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(10), one O(15), one O(5), one O(7), and one O(9) atom. The Li(2)-O(10) bond length is 2.35 Å. The Li(2)-O(15) bond length is 2.05 Å. The Li(2)-O(5) bond length is 2.06 Å. The Li(2)-O(7) bond length is 2.00 Å. The Li(2)-O(9) bond length is 1.98 Å. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(2), one O(7), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. The Li(3)-O(10) bond length is 2.07 Å. The Li(3)-O(12) bond length is 2.05 Å. The Li(3)-O(2) bond length is 2.11 Å. The Li(3)-O(7) bond length is 2.21 Å. The Li(3)-O(8) bond length is 1.96 Å. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(13), one O(16), and one O(3) atom. The Li(4)-O(11) bond length is 1.98 Å. The Li(4)-O(13) bond length is 2.14 Å. The Li(4)-O(16) bond length is 1.98 Å. The Li(4)-O(3) bond length is 2.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(14), one O(15), one O(2), 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, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The Fe(1)-O(12) bond length is 2.00 Å. The Fe(1)-O(14) bond length is 2.10 Å. The Fe(1)-O(15) bond length is 2.06 Å. The Fe(1)-O(2) bond length is 2.05 Å. The Fe(1)-O(3) bond length is 2.04 Å. The Fe(1)-O(5) bond length is 2.07 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(16), 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, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Fe(2)-O(1) bond length is 2.08 Å. The Fe(2)-O(11) bond length is 2.19 Å. The Fe(2)-O(16) bond length is 2.08 Å. The Fe(2)-O(6) bond length is 2.24 Å. The Fe(2)-O(8) bond length is 2.21 Å. The Fe(2)-O(9) bond length is 2.21 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(2), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 34-55°. The P(1)-O(16) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.64 Å. The P(1)-O(8) bond length is 1.52 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(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 20-52°. The P(2)-O(11) bond length is 1.54 Å. The P(2)-O(12) bond length is 1.57 Å. The P(2)-O(3) bond length is 1.57 Å. The P(2)-O(7) bond length is 1.54 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(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 23-52°. The P(3)-O(10) bond length is 1.61 Å. The P(3)-O(14) bond length is 1.55 Å. The P(3)-O(5) bond length is 1.54 Å. The P(3)-O(6) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one O(1), one O(13), one O(15), 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  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 34-54°. The P(4)-O(1) bond length is 1.52 Å. The P(4)-O(13) bond length is 1.64 Å. The P(4)-O(15) bond length is 1.54 Å. The P(4)-O(9) bond length is 1.52 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 0.98 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 0.98 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 3-coordinate geometry to one Li(1), one Fe(2), and one P(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(4), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(3), 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(3), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one P(3), and one H(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(4), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Li(3), one Fe(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(4), one P(4), and one H(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(4), one Fe(2), and one P(1) atom.