Li5Mn3(FeO5)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. In the third Li site, Li(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Mn site, Mn(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(1), two equivalent Mn(2), and one Fe(1) atom to form OLi2Mn3Fe octahedra that share  a cornercorner with one O(1)Li2Mn3Fe octahedra,  a cornercorner with one O(2)Li2Mn3Fe octahedra,  a cornercorner with one O(4)Li3Mn2Fe octahedra,  a cornercorner with one O(3)Li4Fe2 octahedra, corners with two equivalent O(5)Li4MnFe octahedra,  an edgeedge with one O(1)Li2Mn3Fe octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(5)Li4MnFe octahedra, edges with three equivalent O(4)Li3Mn2Fe octahedra, and edges with four equivalent O(2)Li2Mn3Fe octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to two equivalent Li(2), one Mn(1), two equivalent Mn(2), and one Fe(1) atom to form OLi2Mn3Fe octahedra that share  a cornercorner with one O(1)Li2Mn3Fe octahedra,  a cornercorner with one O(2)Li2Mn3Fe octahedra,  a cornercorner with one O(4)Li3Mn2Fe octahedra,  a cornercorner with one O(5)Li4MnFe octahedra, corners with two equivalent O(3)Li4Fe2 octahedra,  an edgeedge with one O(3)Li4Fe2 octahedra, edges with two equivalent O(2)Li2Mn3Fe octahedra, edges with two equivalent O(5)Li4MnFe octahedra, edges with three equivalent O(4)Li3Mn2Fe octahedra, and edges with four equivalent O(1)Li2Mn3Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share  a cornercorner with one O(1)Li2Mn3Fe octahedra,  a cornercorner with one O(4)Li3Mn2Fe octahedra,  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(5)Li4MnFe octahedra, corners with two equivalent O(2)Li2Mn3Fe octahedra,  an edgeedge with one O(2)Li2Mn3Fe octahedra, edges with two equivalent O(1)Li2Mn3Fe octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with three equivalent O(4)Li3Mn2Fe octahedra, and edges with four equivalent O(5)Li4MnFe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Fe(1) atom to form OLi3Mn2Fe octahedra that share  a cornercorner with one O(1)Li2Mn3Fe octahedra,  a cornercorner with one O(2)Li2Mn3Fe octahedra,  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(5)Li4MnFe octahedra, corners with two equivalent O(4)Li3Mn2Fe octahedra, edges with three equivalent O(1)Li2Mn3Fe octahedra, edges with three equivalent O(2)Li2Mn3Fe octahedra, edges with three equivalent O(3)Li4Fe2 octahedra, and edges with three equivalent O(5)Li4MnFe octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Mn(2), and one Fe(1) atom to form OLi4MnFe octahedra that share  a cornercorner with one O(2)Li2Mn3Fe octahedra,  a cornercorner with one O(4)Li3Mn2Fe octahedra,  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(5)Li4MnFe octahedra, corners with two equivalent O(1)Li2Mn3Fe octahedra,  an edgeedge with one O(5)Li4MnFe octahedra, edges with two equivalent O(1)Li2Mn3Fe octahedra, edges with two equivalent O(2)Li2Mn3Fe octahedra, edges with three equivalent O(4)Li3Mn2Fe octahedra, and edges with four equivalent O(3)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°.
Li5Mn3(FeO5)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Li(1)-O(1) bond length is 2.27 Å. The Li(1)-O(4) bond length is 2.38 Å. Both Li(1)-O(3) bond lengths are 2.14 Å. There is one shorter (2.15 Å) and one longer (2.18 Å) Li(1)-O(5) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. The Li(2)-O(1) bond length is 2.11 Å. The Li(2)-O(3) bond length is 2.07 Å. The Li(2)-O(4) bond length is 2.20 Å. The Li(2)-O(5) bond length is 2.08 Å. There is one shorter (2.20 Å) and one longer (2.40 Å) Li(2)-O(2) bond length. In the third Li site, Li(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Both Li(3)-O(3) bond lengths are 2.17 Å. Both Li(3)-O(4) bond lengths are 2.20 Å. Both Li(3)-O(5) bond lengths are 2.11 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. Both Mn(1)-O(1) bond lengths are 2.24 Å. Both Mn(1)-O(2) bond lengths are 2.02 Å. Both Mn(1)-O(4) bond lengths are 1.97 Å. In the second Mn site, Mn(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. The Mn(2)-O(4) bond length is 1.99 Å. The Mn(2)-O(5) bond length is 1.93 Å. There is one shorter (1.98 Å) and one longer (2.20 Å) Mn(2)-O(1) bond length. There is one shorter (2.03 Å) and one longer (2.25 Å) Mn(2)-O(2) bond length. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. The Fe(1)-O(1) bond length is 2.10 Å. The Fe(1)-O(2) bond length is 2.13 Å. The Fe(1)-O(4) bond length is 2.15 Å. The Fe(1)-O(5) bond length is 2.03 Å. There is one shorter (1.96 Å) and one longer (2.01 Å) Fe(1)-O(3) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(1), two equivalent Mn(2), and one Fe(1) atom to form OLi2Mn3Fe octahedra that share  a cornercorner with one O(1)Li2Mn3Fe octahedra,  a cornercorner with one O(2)Li2Mn3Fe octahedra,  a cornercorner with one O(4)Li3Mn2Fe octahedra,  a cornercorner with one O(3)Li4Fe2 octahedra, corners with two equivalent O(5)Li4MnFe octahedra,  an edgeedge with one O(1)Li2Mn3Fe octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(5)Li4MnFe octahedra, edges with three equivalent O(4)Li3Mn2Fe octahedra, and edges with four equivalent O(2)Li2Mn3Fe octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to two equivalent Li(2), one Mn(1), two equivalent Mn(2), and one Fe(1) atom to form OLi2Mn3Fe octahedra that share  a cornercorner with one O(1)Li2Mn3Fe octahedra,  a cornercorner with one O(2)Li2Mn3Fe octahedra,  a cornercorner with one O(4)Li3Mn2Fe octahedra,  a cornercorner with one O(5)Li4MnFe octahedra, corners with two equivalent O(3)Li4Fe2 octahedra,  an edgeedge with one O(3)Li4Fe2 octahedra, edges with two equivalent O(2)Li2Mn3Fe octahedra, edges with two equivalent O(5)Li4MnFe octahedra, edges with three equivalent O(4)Li3Mn2Fe octahedra, and edges with four equivalent O(1)Li2Mn3Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share  a cornercorner with one O(1)Li2Mn3Fe octahedra,  a cornercorner with one O(4)Li3Mn2Fe octahedra,  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(5)Li4MnFe octahedra, corners with two equivalent O(2)Li2Mn3Fe octahedra,  an edgeedge with one O(2)Li2Mn3Fe octahedra, edges with two equivalent O(1)Li2Mn3Fe octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with three equivalent O(4)Li3Mn2Fe octahedra, and edges with four equivalent O(5)Li4MnFe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Fe(1) atom to form OLi3Mn2Fe octahedra that share  a cornercorner with one O(1)Li2Mn3Fe octahedra,  a cornercorner with one O(2)Li2Mn3Fe octahedra,  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(5)Li4MnFe octahedra, corners with two equivalent O(4)Li3Mn2Fe octahedra, edges with three equivalent O(1)Li2Mn3Fe octahedra, edges with three equivalent O(2)Li2Mn3Fe octahedra, edges with three equivalent O(3)Li4Fe2 octahedra, and edges with three equivalent O(5)Li4MnFe octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Mn(2), and one Fe(1) atom to form OLi4MnFe octahedra that share  a cornercorner with one O(2)Li2Mn3Fe octahedra,  a cornercorner with one O(4)Li3Mn2Fe octahedra,  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(5)Li4MnFe octahedra, corners with two equivalent O(1)Li2Mn3Fe octahedra,  an edgeedge with one O(5)Li4MnFe octahedra, edges with two equivalent O(1)Li2Mn3Fe octahedra, edges with two equivalent O(2)Li2Mn3Fe octahedra, edges with three equivalent O(4)Li3Mn2Fe octahedra, and edges with four equivalent O(3)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°.