Li3Fe2P4HO14 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(13,14); two equivalent O(2); and two equivalent O(9,10) atoms to form LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 pentagonal pyramids. In the second Li site, Li(2) is bonded to two equivalent O(1); two equivalent O(13,14); and two equivalent O(9,10) atoms to form LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Fe(2)O6 pentagonal pyramids. In the third Li site, Li(3) is bonded to one O(11); one O(3,4); and two equivalent O(5,6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 pentagonal pyramid, corners with three equivalent Fe(2)O6 pentagonal pyramids,  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(12); one O(3,4); and two equivalent O(5,6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 pentagonal pyramid, corners with three equivalent Fe(1)O6 pentagonal pyramids,  a cornercorner with one P(4)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11); one O(13,14); one O(2); one O(3,4); one O(5,6); and one O(7) atom to form distorted FeO6 pentagonal pyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1); one O(12); one O(13,14); one O(3,4); one O(5,6); and one O(8) atom to form distorted FeO6 pentagonal pyramids that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1); one O(13,14); one O(7); and one O(9,10) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 pentagonal pyramid, corners with two equivalent Fe(2)O6 pentagonal pyramids, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-65°. In the second P site, P(2) is bonded to one O(13,14); one O(2); one O(8); and one O(9,10) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Fe(2)O6 pentagonal pyramid, corners with two equivalent Fe(1)O6 pentagonal pyramids, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-65°. In the third P site, P(3) is bonded to one O(12); one O(3,4); one O(5,6); and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 pentagonal pyramids,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. In the fourth P site, P(4) is bonded to one O(11); one O(3,4); one O(5,6); and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 pentagonal pyramids,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 pentagonal pyramid. H(1) is bonded in a linear geometry to two equivalent O(9,10) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(3,4) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one P(3) atom. In the fourth O site, O(5,6) is bonded in a 4-coordinate geometry to two equivalent Li(4), one Fe(1), and one P(3) atom. In the fifth O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one P(3) atom. In the sixth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(2), one P(2), and one P(4) atom. In the seventh O site, O(9,10) is bonded in a 3-coordinate geometry to one Li(1), one P(1), and one H(1) atom. In the eighth O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(4) atom. In the ninth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), and one P(3) atom. In the tenth O site, O(13,14) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(1) atom.
Li3Fe2P4HO14 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(13,14); two equivalent O(2); and two equivalent O(9,10) atoms to form LiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 pentagonal pyramids. Both Li(1)-O(13,14) bond lengths are 2.42 Å. Both Li(1)-O(2) bond lengths are 2.12 Å. Both Li(1)-O(9,10) bond lengths are 2.20 Å. In the second Li site, Li(2) is bonded to two equivalent O(1); two equivalent O(13,14); and two equivalent O(9,10) atoms to form LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Fe(2)O6 pentagonal pyramids. Both Li(2)-O(1) bond lengths are 2.12 Å. Both Li(2)-O(13,14) bond lengths are 2.42 Å. Both Li(2)-O(9,10) bond lengths are 2.20 Å. In the third Li site, Li(3) is bonded to one O(11); one O(3,4); and two equivalent O(5,6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 pentagonal pyramid, corners with three equivalent Fe(2)O6 pentagonal pyramids,  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Li(3)-O(11) bond length is 2.03 Å. The Li(3)-O(3,4) bond length is 2.06 Å. There is one shorter (2.01 Å) and one longer (2.08 Å) Li(3)-O(5,6) bond length. In the fourth Li site, Li(4) is bonded to one O(12); one O(3,4); and two equivalent O(5,6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 pentagonal pyramid, corners with three equivalent Fe(1)O6 pentagonal pyramids,  a cornercorner with one P(4)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The Li(4)-O(12) bond length is 2.03 Å. The Li(4)-O(3,4) bond length is 2.06 Å. There is one shorter (2.01 Å) and one longer (2.08 Å) Li(4)-O(5,6) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11); one O(13,14); one O(2); one O(3,4); one O(5,6); and one O(7) atom to form distorted FeO6 pentagonal pyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The Fe(1)-O(11) bond length is 2.15 Å. The Fe(1)-O(13,14) bond length is 2.12 Å. The Fe(1)-O(2) bond length is 2.08 Å. The Fe(1)-O(3,4) bond length is 2.22 Å. The Fe(1)-O(5,6) bond length is 2.48 Å. The Fe(1)-O(7) bond length is 2.30 Å. In the second Fe site, Fe(2) is bonded to one O(1); one O(12); one O(13,14); one O(3,4); one O(5,6); and one O(8) atom to form distorted FeO6 pentagonal pyramids that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The Fe(2)-O(1) bond length is 2.08 Å. The Fe(2)-O(12) bond length is 2.15 Å. The Fe(2)-O(13,14) bond length is 2.12 Å. The Fe(2)-O(3,4) bond length is 2.22 Å. The Fe(2)-O(5,6) bond length is 2.48 Å. The Fe(2)-O(8) bond length is 2.30 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1); one O(13,14); one O(7); and one O(9,10) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 pentagonal pyramid, corners with two equivalent Fe(2)O6 pentagonal pyramids, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-65°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(13,14) bond length is 1.52 Å. The P(1)-O(7) bond length is 1.66 Å. The P(1)-O(9,10) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(13,14); one O(2); one O(8); and one O(9,10) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Fe(2)O6 pentagonal pyramid, corners with two equivalent Fe(1)O6 pentagonal pyramids, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-65°. The P(2)-O(13,14) bond length is 1.52 Å. The P(2)-O(2) bond length is 1.52 Å. The P(2)-O(8) bond length is 1.66 Å. The P(2)-O(9,10) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(12); one O(3,4); one O(5,6); and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 pentagonal pyramids,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. The P(3)-O(12) bond length is 1.54 Å. The P(3)-O(3,4) bond length is 1.53 Å. The P(3)-O(5,6) bond length is 1.53 Å. The P(3)-O(7) bond length is 1.64 Å. In the fourth P site, P(4) is bonded to one O(11); one O(3,4); one O(5,6); and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 pentagonal pyramids,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 pentagonal pyramid. The P(4)-O(11) bond length is 1.54 Å. The P(4)-O(3,4) bond length is 1.53 Å. The P(4)-O(5,6) bond length is 1.53 Å. The P(4)-O(8) bond length is 1.64 Å. H(1) is bonded in a linear geometry to two equivalent O(9,10) atoms. Both H(1)-O(9,10) bond lengths are 1.20 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(3,4) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one P(3) atom. In the fourth O site, O(5,6) is bonded in a 4-coordinate geometry to two equivalent Li(4), one Fe(1), and one P(3) atom. In the fifth O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one P(3) atom. In the sixth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(2), one P(2), and one P(4) atom. In the seventh O site, O(9,10) is bonded in a 3-coordinate geometry to one Li(1), one P(1), and one H(1) atom. In the eighth O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(4) atom. In the ninth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), and one P(3) atom. In the tenth O site, O(13,14) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(1) atom.