Li4TiMn3O8 is Stannite-like structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. Ti(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form TiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, and corners with two equivalent Mn(2)O4 tetrahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form MnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form MnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form MnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, and corners with two equivalent Mn(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Ti(1), and one Mn(1) atom to form OLi2TiMn tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, corners with two equivalent O(6)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Ti(1), and one Mn(2) atom to form OLi2TiMn tetrahedra that share corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(6)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Mn(1), and one Mn(3) atom to form OLi2Mn2 tetrahedra that share corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(6)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Mn(2), and one Mn(3) atom to form OLi2Mn2 tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, corners with two equivalent O(6)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Mn(2), and one Mn(3) atom to form OLi2Mn2 tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, and corners with two equivalent O(6)Li2TiMn tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Ti(1), and one Mn(2) atom to form OLi2TiMn tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Mn(1), and one Mn(3) atom to form OLi2Mn2 tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Ti(1), and one Mn(1) atom to form OLi2TiMn tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, and corners with two equivalent O(6)Li2TiMn tetrahedra.
Li4TiMn3O8 is Stannite-like structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. The Li(1)-O(2) bond length is 2.02 Å. The Li(1)-O(4) bond length is 2.10 Å. The Li(1)-O(7) bond length is 1.99 Å. The Li(1)-O(8) bond length is 1.99 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. The Li(2)-O(1) bond length is 2.03 Å. The Li(2)-O(3) bond length is 2.08 Å. The Li(2)-O(5) bond length is 1.97 Å. The Li(2)-O(6) bond length is 1.99 Å. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. The Li(3)-O(3) bond length is 2.03 Å. The Li(3)-O(4) bond length is 2.02 Å. The Li(3)-O(6) bond length is 2.01 Å. The Li(3)-O(8) bond length is 2.03 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, corners with two equivalent Mn(2)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. The Li(4)-O(1) bond length is 2.04 Å. The Li(4)-O(2) bond length is 2.05 Å. The Li(4)-O(5) bond length is 2.06 Å. The Li(4)-O(7) bond length is 2.00 Å. Ti(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form TiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, and corners with two equivalent Mn(2)O4 tetrahedra. The Ti(1)-O(1) bond length is 1.85 Å. The Ti(1)-O(2) bond length is 1.84 Å. The Ti(1)-O(6) bond length is 1.83 Å. The Ti(1)-O(8) bond length is 1.84 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(7), and one O(8) atom to form MnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. The Mn(1)-O(1) bond length is 2.08 Å. The Mn(1)-O(3) bond length is 2.02 Å. The Mn(1)-O(7) bond length is 2.06 Å. The Mn(1)-O(8) bond length is 2.06 Å. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form MnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, and corners with two equivalent Mn(3)O4 tetrahedra. The Mn(2)-O(2) bond length is 2.06 Å. The Mn(2)-O(4) bond length is 2.06 Å. The Mn(2)-O(5) bond length is 2.05 Å. The Mn(2)-O(6) bond length is 2.06 Å. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form MnO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, and corners with two equivalent Mn(2)O4 tetrahedra. The Mn(3)-O(3) bond length is 1.84 Å. The Mn(3)-O(4) bond length is 1.84 Å. The Mn(3)-O(5) bond length is 1.83 Å. The Mn(3)-O(7) bond length is 1.84 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Ti(1), and one Mn(1) atom to form OLi2TiMn tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, corners with two equivalent O(6)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Ti(1), and one Mn(2) atom to form OLi2TiMn tetrahedra that share corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(6)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Mn(1), and one Mn(3) atom to form OLi2Mn2 tetrahedra that share corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(6)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Mn(2), and one Mn(3) atom to form OLi2Mn2 tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, corners with two equivalent O(6)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Mn(2), and one Mn(3) atom to form OLi2Mn2 tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, and corners with two equivalent O(6)Li2TiMn tetrahedra. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Ti(1), and one Mn(2) atom to form OLi2TiMn tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Mn(1), and one Mn(3) atom to form OLi2Mn2 tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(5)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, and corners with two equivalent O(8)Li2TiMn tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Ti(1), and one Mn(1) atom to form OLi2TiMn tetrahedra that share corners with two equivalent O(3)Li2Mn2 tetrahedra, corners with two equivalent O(4)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra, corners with two equivalent O(1)Li2TiMn tetrahedra, corners with two equivalent O(2)Li2TiMn tetrahedra, and corners with two equivalent O(6)Li2TiMn tetrahedra.