Li3Mn3O5F3 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one F(2), and one F(3) atom to form LiO2F2 tetrahedra that share corners with three equivalent Li(2)O3F3 octahedra, corners with three equivalent Mn(1)O3F3 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, and corners with three equivalent Mn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 51-67°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), one F(1), one F(2), and one F(3) atom to form LiO3F3 octahedra that share corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(3)O3F tetrahedra, edges with two equivalent Mn(1)O3F3 octahedra, edges with two equivalent Mn(3)O4F2 octahedra, and edges with two equivalent Mn(2)O5F octahedra. In the third Li site, Li(3) is bonded to one O(1), one O(4), one O(5), and one F(1) atom to form LiO3F tetrahedra that share corners with three equivalent Li(2)O3F3 octahedra, corners with three equivalent Mn(1)O3F3 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, and corners with three equivalent Mn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-65°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form MnO3F3 octahedra that share corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(3)O3F tetrahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Mn(3)O4F2 octahedra, and edges with two equivalent Mn(2)O5F octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(3) atom to form MnO5F octahedra that share corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(3)O3F tetrahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Mn(1)O3F3 octahedra, and edges with two equivalent Mn(3)O4F2 octahedra. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(3)O3F tetrahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Mn(1)O3F3 octahedra, and edges with two equivalent Mn(2)O5F octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mn(2), and one Mn(3) atom to form a mixture of distorted edge and corner-sharing OLi2Mn2 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form OLiMn3 tetrahedra that share  a cornercorner with one O(2)Li2Mn2 tetrahedra, corners with three equivalent O(4)LiMn3 trigonal pyramids, and  an edgeedge with one O(2)Li2Mn2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent O(2)Li2Mn2 tetrahedra and corners with three equivalent O(3)LiMn3 tetrahedra. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(2), and one Mn(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one Mn(3) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(3) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom.
Li3Mn3O5F3 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one F(2), and one F(3) atom to form LiO2F2 tetrahedra that share corners with three equivalent Li(2)O3F3 octahedra, corners with three equivalent Mn(1)O3F3 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, and corners with three equivalent Mn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 51-67°. The Li(1)-O(2) bond length is 1.99 Å. The Li(1)-O(3) bond length is 2.05 Å. The Li(1)-F(2) bond length is 1.86 Å. The Li(1)-F(3) bond length is 2.03 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(5), one F(1), one F(2), and one F(3) atom to form LiO3F3 octahedra that share corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(3)O3F tetrahedra, edges with two equivalent Mn(1)O3F3 octahedra, edges with two equivalent Mn(3)O4F2 octahedra, and edges with two equivalent Mn(2)O5F octahedra. The Li(2)-O(1) bond length is 2.06 Å. The Li(2)-O(2) bond length is 2.12 Å. The Li(2)-O(5) bond length is 2.14 Å. The Li(2)-F(1) bond length is 1.99 Å. The Li(2)-F(2) bond length is 1.97 Å. The Li(2)-F(3) bond length is 2.14 Å. In the third Li site, Li(3) is bonded to one O(1), one O(4), one O(5), and one F(1) atom to form LiO3F tetrahedra that share corners with three equivalent Li(2)O3F3 octahedra, corners with three equivalent Mn(1)O3F3 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, and corners with three equivalent Mn(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 50-65°. The Li(3)-O(1) bond length is 2.03 Å. The Li(3)-O(4) bond length is 2.11 Å. The Li(3)-O(5) bond length is 1.99 Å. The Li(3)-F(1) bond length is 1.85 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form MnO3F3 octahedra that share corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(3)O3F tetrahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Mn(3)O4F2 octahedra, and edges with two equivalent Mn(2)O5F octahedra. The Mn(1)-O(1) bond length is 1.91 Å. The Mn(1)-O(3) bond length is 1.96 Å. The Mn(1)-O(4) bond length is 1.95 Å. The Mn(1)-F(1) bond length is 2.16 Å. The Mn(1)-F(2) bond length is 2.16 Å. The Mn(1)-F(3) bond length is 2.01 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(3) atom to form MnO5F octahedra that share corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(3)O3F tetrahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Mn(1)O3F3 octahedra, and edges with two equivalent Mn(3)O4F2 octahedra. The Mn(2)-O(1) bond length is 1.88 Å. The Mn(2)-O(2) bond length is 1.91 Å. The Mn(2)-O(3) bond length is 1.98 Å. The Mn(2)-O(4) bond length is 1.96 Å. The Mn(2)-O(5) bond length is 1.91 Å. The Mn(2)-F(3) bond length is 2.16 Å. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(3)O3F tetrahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Mn(1)O3F3 octahedra, and edges with two equivalent Mn(2)O5F octahedra. The Mn(3)-O(2) bond length is 1.92 Å. The Mn(3)-O(3) bond length is 2.01 Å. The Mn(3)-O(4) bond length is 2.01 Å. The Mn(3)-O(5) bond length is 1.91 Å. The Mn(3)-F(1) bond length is 2.20 Å. The Mn(3)-F(2) bond length is 2.20 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mn(2), and one Mn(3) atom to form a mixture of distorted edge and corner-sharing OLi2Mn2 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form OLiMn3 tetrahedra that share  a cornercorner with one O(2)Li2Mn2 tetrahedra, corners with three equivalent O(4)LiMn3 trigonal pyramids, and  an edgeedge with one O(2)Li2Mn2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent O(2)Li2Mn2 tetrahedra and corners with three equivalent O(3)LiMn3 tetrahedra. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(2), and one Mn(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one Mn(3) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(3) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom.