LiTiMn3O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Mn(4)O6 octahedra, corners with three equivalent Mn(6)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-15°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(9) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(3), one O(5), and one O(8) atom to form TiO6 octahedra that share  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(4), two equivalent O(7), and two equivalent O(9) atoms to form TiO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(3) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(12), one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms to form MnO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(11), one O(2), one O(4), one O(5), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-14°. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(11), one O(12), one O(3), one O(6), and one O(8) atom to form MnO6 octahedra that share  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. In the sixth Mn site, Mn(6) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Mn(1), and one Mn(6) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Mn(1), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(2), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Mn(2), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Mn(2), and one Mn(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Mn(5), and one Mn(6) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Mn(2), and one Mn(4) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(5), and one Mn(6) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Mn(4), and one Mn(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Mn(2), and one Mn(5) atom.
LiTiMn3O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Mn(4)O6 octahedra, corners with three equivalent Mn(6)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-15°. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-O(10) bond length is 2.25 Å. The Li(1)-O(11) bond length is 2.32 Å. The Li(1)-O(5) bond length is 2.34 Å. The Li(1)-O(6) bond length is 2.20 Å. The Li(1)-O(8) bond length is 2.24 Å. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(9) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. Both Li(2)-O(2) bond lengths are 2.10 Å. Both Li(2)-O(7) bond lengths are 2.30 Å. Both Li(2)-O(9) bond lengths are 2.21 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(3), one O(5), and one O(8) atom to form TiO6 octahedra that share  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The Ti(1)-O(1) bond length is 1.89 Å. The Ti(1)-O(11) bond length is 2.00 Å. The Ti(1)-O(12) bond length is 1.94 Å. The Ti(1)-O(3) bond length is 2.03 Å. The Ti(1)-O(5) bond length is 2.02 Å. The Ti(1)-O(8) bond length is 2.01 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(4), two equivalent O(7), and two equivalent O(9) atoms to form TiO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. Both Ti(2)-O(4) bond lengths are 2.02 Å. Both Ti(2)-O(7) bond lengths are 1.96 Å. Both Ti(2)-O(9) bond lengths are 1.97 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(3) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. Both Mn(1)-O(1) bond lengths are 1.92 Å. Both Mn(1)-O(10) bond lengths are 1.95 Å. Both Mn(1)-O(3) bond lengths are 1.95 Å. In the second Mn site, Mn(2) is bonded to one O(12), one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. The Mn(2)-O(12) bond length is 1.96 Å. The Mn(2)-O(2) bond length is 2.18 Å. The Mn(2)-O(5) bond length is 1.95 Å. The Mn(2)-O(6) bond length is 2.20 Å. The Mn(2)-O(7) bond length is 2.01 Å. The Mn(2)-O(9) bond length is 1.97 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms to form MnO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. Both Mn(3)-O(2) bond lengths are 1.92 Å. Both Mn(3)-O(4) bond lengths are 1.97 Å. Both Mn(3)-O(7) bond lengths are 1.94 Å. In the fourth Mn site, Mn(4) is bonded to one O(11), one O(2), one O(4), one O(5), one O(6), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-14°. The Mn(4)-O(11) bond length is 1.98 Å. The Mn(4)-O(2) bond length is 1.93 Å. The Mn(4)-O(4) bond length is 1.95 Å. The Mn(4)-O(5) bond length is 1.96 Å. The Mn(4)-O(6) bond length is 1.95 Å. The Mn(4)-O(9) bond length is 1.96 Å. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(11), one O(12), one O(3), one O(6), and one O(8) atom to form MnO6 octahedra that share  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The Mn(5)-O(10) bond length is 1.97 Å. The Mn(5)-O(11) bond length is 1.95 Å. The Mn(5)-O(12) bond length is 1.97 Å. The Mn(5)-O(3) bond length is 1.95 Å. The Mn(5)-O(6) bond length is 1.90 Å. The Mn(5)-O(8) bond length is 1.95 Å. In the sixth Mn site, Mn(6) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. Both Mn(6)-O(1) bond lengths are 2.25 Å. Both Mn(6)-O(10) bond lengths are 1.98 Å. Both Mn(6)-O(8) bond lengths are 1.98 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Mn(1), and one Mn(6) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), one Mn(3), and one Mn(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Mn(1), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(2), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Mn(2), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Mn(2), and one Mn(3) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Mn(5), and one Mn(6) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Mn(2), and one Mn(4) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(5), and one Mn(6) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Mn(4), and one Mn(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Mn(2), and one Mn(5) atom.