Li3Mn5F15 crystallizes in the tetragonal P4bm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to four equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to one F(5) and two equivalent F(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 0-42°. In the second Mn site, Mn(2) is bonded to one F(2), one F(5), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(1) and two equivalent Mn(2) atoms. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Mn(2) atoms. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(2) and two equivalent Mn(2) atoms.
Li3Mn5F15 crystallizes in the tetragonal P4bm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to four equivalent F(3) atoms. All Li(1)-F(3) bond lengths are 1.92 Å. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to one F(5) and two equivalent F(2) atoms. The Li(2)-F(5) bond length is 1.88 Å. Both Li(2)-F(2) bond lengths are 1.93 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 0-42°. There is one shorter (1.97 Å) and one longer (1.98 Å) Mn(1)-F(1) bond length. All Mn(1)-F(2) bond lengths are 2.09 Å. In the second Mn site, Mn(2) is bonded to one F(2), one F(5), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. The Mn(2)-F(2) bond length is 2.08 Å. The Mn(2)-F(5) bond length is 2.15 Å. There is one shorter (2.07 Å) and one longer (2.14 Å) Mn(2)-F(3) bond length. There is one shorter (1.97 Å) and one longer (1.98 Å) Mn(2)-F(4) bond length. There are five inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(1) and two equivalent Mn(2) atoms. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Mn(2) atoms. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(2) and two equivalent Mn(2) atoms.