LiFeF3 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(10), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra, corners with two equivalent Fe(3)F6 octahedra, and  a cornercorner with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Li site, Li(2) is bonded to one F(1), one F(3), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent Fe(1)F6 octahedra and  a cornercorner with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-71°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one F(10), one F(12), one F(13), and one F(8) atom. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one F(14), one F(15), one F(5), and one F(7) atom. In the fifth Li site, Li(5) is bonded to one F(11), one F(13), one F(15), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra and  a cornercorner with one Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-67°. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(14), one F(2), one F(7), one F(9), and two equivalent F(1) atoms to form distorted FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(3)F6 octahedra. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one F(10), one F(11), one F(13), one F(3), one F(7), and one F(8) atom. In the third Fe site, Fe(3) is bonded to one F(2), one F(4), one F(8), one F(9), and two equivalent F(12) atoms to form distorted FeF6 octahedra that share  a cornercorner with one Li(5)F4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(3)F6 octahedra. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one F(12), one F(14), one F(15), one F(4), one F(6), and one F(9) atom. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one F(1), one F(11), one F(14), one F(5), one F(6), and one F(7) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Fe(5), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), 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 Li(2), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(4), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a distorted bent 120 degrees geometry to one Li(4), one Fe(1), one Fe(2), and one Fe(5) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one Fe(3) atom. In the ninth F site, F(9) is bonded to one Li(5), one Fe(1), one Fe(3), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one Fe(2) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Li(5), one Fe(2), and one Fe(5) atom. In the twelfth F site, F(12) is bonded to one Li(3), one Fe(4), and two equivalent Fe(3) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(3), one Li(5), and one Fe(2) atom. In the fourteenth F site, F(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Li(5), and one Fe(4) atom.
LiFeF3 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(10), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra, corners with two equivalent Fe(3)F6 octahedra, and  a cornercorner with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-59°. The Li(1)-F(10) bond length is 1.81 Å. The Li(1)-F(2) bond length is 1.87 Å. The Li(1)-F(3) bond length is 1.87 Å. The Li(1)-F(4) bond length is 1.88 Å. In the second Li site, Li(2) is bonded to one F(1), one F(3), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent Fe(1)F6 octahedra and  a cornercorner with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-71°. The Li(2)-F(1) bond length is 2.04 Å. The Li(2)-F(3) bond length is 1.82 Å. The Li(2)-F(5) bond length is 1.85 Å. The Li(2)-F(6) bond length is 1.92 Å. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one F(10), one F(12), one F(13), and one F(8) atom. The Li(3)-F(10) bond length is 1.83 Å. The Li(3)-F(12) bond length is 1.97 Å. The Li(3)-F(13) bond length is 1.80 Å. The Li(3)-F(8) bond length is 1.92 Å. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one F(14), one F(15), one F(5), and one F(7) atom. The Li(4)-F(14) bond length is 1.92 Å. The Li(4)-F(15) bond length is 1.87 Å. The Li(4)-F(5) bond length is 1.87 Å. The Li(4)-F(7) bond length is 1.87 Å. In the fifth Li site, Li(5) is bonded to one F(11), one F(13), one F(15), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra and  a cornercorner with one Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-67°. The Li(5)-F(11) bond length is 1.90 Å. The Li(5)-F(13) bond length is 1.81 Å. The Li(5)-F(15) bond length is 1.89 Å. The Li(5)-F(9) bond length is 1.97 Å. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(14), one F(2), one F(7), one F(9), and two equivalent F(1) atoms to form distorted FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(3)F6 octahedra. The Fe(1)-F(14) bond length is 1.99 Å. The Fe(1)-F(2) bond length is 2.09 Å. The Fe(1)-F(7) bond length is 1.97 Å. The Fe(1)-F(9) bond length is 2.29 Å. There is one shorter (2.19 Å) and one longer (2.41 Å) Fe(1)-F(1) bond length. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one F(10), one F(11), one F(13), one F(3), one F(7), and one F(8) atom. The Fe(2)-F(10) bond length is 2.10 Å. The Fe(2)-F(11) bond length is 2.34 Å. The Fe(2)-F(13) bond length is 2.00 Å. The Fe(2)-F(3) bond length is 2.08 Å. The Fe(2)-F(7) bond length is 2.55 Å. The Fe(2)-F(8) bond length is 2.20 Å. In the third Fe site, Fe(3) is bonded to one F(2), one F(4), one F(8), one F(9), and two equivalent F(12) atoms to form distorted FeF6 octahedra that share  a cornercorner with one Li(5)F4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Fe(3)F6 octahedra. The Fe(3)-F(2) bond length is 2.10 Å. The Fe(3)-F(4) bond length is 2.09 Å. The Fe(3)-F(8) bond length is 2.00 Å. The Fe(3)-F(9) bond length is 2.29 Å. There is one shorter (2.14 Å) and one longer (2.29 Å) Fe(3)-F(12) bond length. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one F(12), one F(14), one F(15), one F(4), one F(6), and one F(9) atom. The Fe(4)-F(12) bond length is 2.33 Å. The Fe(4)-F(14) bond length is 2.38 Å. The Fe(4)-F(15) bond length is 1.95 Å. The Fe(4)-F(4) bond length is 2.07 Å. The Fe(4)-F(6) bond length is 2.11 Å. The Fe(4)-F(9) bond length is 2.11 Å. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one F(1), one F(11), one F(14), one F(5), one F(6), and one F(7) atom. The Fe(5)-F(1) bond length is 2.14 Å. The Fe(5)-F(11) bond length is 1.98 Å. The Fe(5)-F(14) bond length is 2.24 Å. The Fe(5)-F(5) bond length is 1.98 Å. The Fe(5)-F(6) bond length is 2.11 Å. The Fe(5)-F(7) bond length is 2.51 Å. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Fe(5), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), 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 Li(2), and one Fe(2) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(4), and one Fe(5) atom. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(4), and one Fe(5) atom. In the seventh F site, F(7) is bonded in a distorted bent 120 degrees geometry to one Li(4), one Fe(1), one Fe(2), and one Fe(5) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one Fe(3) atom. In the ninth F site, F(9) is bonded to one Li(5), one Fe(1), one Fe(3), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one Fe(2) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Li(5), one Fe(2), and one Fe(5) atom. In the twelfth F site, F(12) is bonded to one Li(3), one Fe(4), and two equivalent Fe(3) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(3), one Li(5), and one Fe(2) atom. In the fourteenth F site, F(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Li(5), and one Fe(4) atom.