LiFe5(OF2)4 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded to one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom to form distorted LiF6 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles are 24°. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(6), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, edges with two equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Fe(3)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 15-24°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one F(1), one F(2), one F(3), and one F(4) atom to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(3)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 15-24°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of distorted corner and edge-sharing FeO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 30°. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(4), one F(3), one F(4), one F(5), and one F(7) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 pentagonal pyramids, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 15°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(5), one F(6), one F(7), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 pentagonal pyramids, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(1), one Fe(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(1), one Fe(4), and one Fe(5) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(5) atom.
LiFe5(OF2)4 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded to one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom to form distorted LiF6 octahedra that share corners with two equivalent Fe(1)O2F4 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(5)O2F4 octahedra. The corner-sharing octahedral tilt angles are 24°. The Li(1)-F(3) bond length is 1.94 Å. The Li(1)-F(4) bond length is 1.94 Å. The Li(1)-F(5) bond length is 2.20 Å. The Li(1)-F(6) bond length is 1.94 Å. The Li(1)-F(7) bond length is 2.20 Å. The Li(1)-F(8) bond length is 1.94 Å. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(6), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(2)O2F4 octahedra, edges with two equivalent Fe(5)O2F4 octahedra, and edges with two equivalent Fe(3)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 15-24°. The Fe(1)-O(1) bond length is 1.96 Å. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-F(1) bond length is 2.03 Å. The Fe(1)-F(2) bond length is 2.03 Å. The Fe(1)-F(6) bond length is 1.99 Å. The Fe(1)-F(8) bond length is 1.99 Å. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one F(1), one F(2), one F(3), and one F(4) atom to form FeO2F4 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Fe(1)O2F4 octahedra, edges with two equivalent Fe(4)O2F4 octahedra, and edges with two equivalent Fe(3)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 15-24°. The Fe(2)-O(3) bond length is 1.96 Å. The Fe(2)-O(4) bond length is 1.96 Å. The Fe(2)-F(1) bond length is 2.03 Å. The Fe(2)-F(2) bond length is 2.03 Å. The Fe(2)-F(3) bond length is 1.99 Å. The Fe(2)-F(4) bond length is 1.99 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of distorted corner and edge-sharing FeO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 30°. The Fe(3)-O(1) bond length is 2.00 Å. The Fe(3)-O(2) bond length is 2.00 Å. The Fe(3)-O(3) bond length is 2.00 Å. The Fe(3)-O(4) bond length is 2.00 Å. The Fe(3)-F(1) bond length is 2.20 Å. The Fe(3)-F(2) bond length is 2.20 Å. In the fourth Fe site, Fe(4) is bonded to one O(3), one O(4), one F(3), one F(4), one F(5), and one F(7) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(5)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 pentagonal pyramids, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 15°. The Fe(4)-O(3) bond length is 1.95 Å. The Fe(4)-O(4) bond length is 1.95 Å. The Fe(4)-F(3) bond length is 2.06 Å. The Fe(4)-F(4) bond length is 2.06 Å. The Fe(4)-F(5) bond length is 2.07 Å. The Fe(4)-F(7) bond length is 2.06 Å. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one F(5), one F(6), one F(7), and one F(8) atom to form FeO2F4 octahedra that share corners with two equivalent Fe(4)O2F4 octahedra, corners with two equivalent Fe(3)O4F2 pentagonal pyramids, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Fe(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 15°. The Fe(5)-O(1) bond length is 1.95 Å. The Fe(5)-O(2) bond length is 1.95 Å. The Fe(5)-F(5) bond length is 2.06 Å. The Fe(5)-F(6) bond length is 2.07 Å. The Fe(5)-F(7) bond length is 2.06 Å. The Fe(5)-F(8) bond length is 2.07 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(1), one Fe(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(1), one Fe(4), and one Fe(5) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(5) atom.