Li4Ti3V2Mn3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Ti site, Ti(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second V site, V(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-52°. 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(3), one Ti(2), one V(1), and one Mn(2) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(1), and one V(1) atom to form distorted OLiTi2V tetrahedra that share corners with two equivalent O(4)LiTi2Mn tetrahedra, corners with two equivalent O(6)LiTiMnV tetrahedra,  a cornercorner with one O(10)LiTiMn2 trigonal pyramid, edges with two equivalent O(6)LiTiMnV tetrahedra, and  an edgeedge with one O(3)LiTi2Mn trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), two equivalent Ti(1), and one Mn(1) atom to form distorted OLiTi2Mn trigonal pyramids that share corners with three equivalent O(4)LiTi2Mn tetrahedra,  an edgeedge with one O(2)LiTi2V tetrahedra, and edges with two equivalent O(6)LiTiMnV tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one Mn(1) atom to form distorted OLiTi2Mn tetrahedra that share corners with two equivalent O(2)LiTi2V tetrahedra, corners with four equivalent O(6)LiTiMnV tetrahedra, and corners with three equivalent O(3)LiTi2Mn trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Ti(2), and two equivalent Mn(2) atoms to form corner-sharing OLiTiMn2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one V(1), and one Mn(1) atom to form distorted OLiTiMnV tetrahedra that share  a cornercorner with one O(2)LiTi2V tetrahedra,  a cornercorner with one O(6)LiTiMnV tetrahedra, corners with two equivalent O(4)LiTi2Mn tetrahedra,  a cornercorner with one O(10)LiTiMn2 trigonal pyramid,  an edgeedge with one O(2)LiTi2V tetrahedra,  an edgeedge with one O(6)LiTiMnV tetrahedra, and  an edgeedge with one O(3)LiTi2Mn trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(1), and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one V(2), and one Mn(2) atom. In the tenth O site, O(10) is bonded to one Li(4), one Ti(2), and two equivalent Mn(2) atoms to form distorted OLiTiMn2 trigonal pyramids that share  a cornercorner with one O(2)LiTi2V tetrahedra, corners with two equivalent O(6)LiTiMnV tetrahedra, and corners with three equivalent O(5)LiTiMn2 tetrahedra. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one V(2), and one Mn(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(2), and two equivalent Mn(2) atoms.
Li4Ti3V2Mn3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. The Li(1)-O(12) bond length is 1.89 Å. The Li(1)-O(3) bond length is 2.05 Å. Both Li(1)-O(9) bond lengths are 2.02 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. The Li(2)-O(5) bond length is 1.82 Å. The Li(2)-O(7) bond length is 2.00 Å. Both Li(2)-O(11) bond lengths are 1.99 Å. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. The Li(3)-O(4) bond length is 1.80 Å. The Li(3)-O(8) bond length is 2.00 Å. Both Li(3)-O(1) bond lengths are 1.96 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. The Li(4)-O(10) bond length is 2.04 Å. The Li(4)-O(2) bond length is 2.01 Å. Both Li(4)-O(6) bond lengths are 2.00 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. The Ti(1)-O(11) bond length is 1.98 Å. The Ti(1)-O(2) bond length is 2.02 Å. The Ti(1)-O(3) bond length is 2.01 Å. The Ti(1)-O(4) bond length is 1.98 Å. The Ti(1)-O(6) bond length is 1.93 Å. The Ti(1)-O(7) bond length is 1.99 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. The Ti(2)-O(10) bond length is 1.98 Å. The Ti(2)-O(5) bond length is 1.98 Å. Both Ti(2)-O(1) bond lengths are 2.07 Å. Both Ti(2)-O(9) bond lengths are 1.94 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. The V(1)-O(2) bond length is 2.12 Å. The V(1)-O(8) bond length is 1.77 Å. Both V(1)-O(1) bond lengths are 2.05 Å. Both V(1)-O(6) bond lengths are 2.05 Å. In the second V site, V(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. The V(2)-O(12) bond length is 2.00 Å. The V(2)-O(7) bond length is 2.22 Å. Both V(2)-O(11) bond lengths are 2.01 Å. Both V(2)-O(9) bond lengths are 2.08 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Mn(1)-O(3) bond length is 1.94 Å. The Mn(1)-O(4) bond length is 1.92 Å. Both Mn(1)-O(11) bond lengths are 2.11 Å. Both Mn(1)-O(6) bond lengths are 2.14 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-52°. The Mn(2)-O(1) bond length is 2.04 Å. The Mn(2)-O(10) bond length is 1.95 Å. The Mn(2)-O(12) bond length is 2.06 Å. The Mn(2)-O(5) bond length is 1.95 Å. The Mn(2)-O(8) bond length is 2.23 Å. The Mn(2)-O(9) bond length is 2.07 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(3), one Ti(2), one V(1), and one Mn(2) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Ti(1), and one V(1) atom to form distorted OLiTi2V tetrahedra that share corners with two equivalent O(4)LiTi2Mn tetrahedra, corners with two equivalent O(6)LiTiMnV tetrahedra,  a cornercorner with one O(10)LiTiMn2 trigonal pyramid, edges with two equivalent O(6)LiTiMnV tetrahedra, and  an edgeedge with one O(3)LiTi2Mn trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), two equivalent Ti(1), and one Mn(1) atom to form distorted OLiTi2Mn trigonal pyramids that share corners with three equivalent O(4)LiTi2Mn tetrahedra,  an edgeedge with one O(2)LiTi2V tetrahedra, and edges with two equivalent O(6)LiTiMnV tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ti(1), and one Mn(1) atom to form distorted OLiTi2Mn tetrahedra that share corners with two equivalent O(2)LiTi2V tetrahedra, corners with four equivalent O(6)LiTiMnV tetrahedra, and corners with three equivalent O(3)LiTi2Mn trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Ti(2), and two equivalent Mn(2) atoms to form corner-sharing OLiTiMn2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one V(1), and one Mn(1) atom to form distorted OLiTiMnV tetrahedra that share  a cornercorner with one O(2)LiTi2V tetrahedra,  a cornercorner with one O(6)LiTiMnV tetrahedra, corners with two equivalent O(4)LiTi2Mn tetrahedra,  a cornercorner with one O(10)LiTiMn2 trigonal pyramid,  an edgeedge with one O(2)LiTi2V tetrahedra,  an edgeedge with one O(6)LiTiMnV tetrahedra, and  an edgeedge with one O(3)LiTi2Mn trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(1), and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one V(2), and one Mn(2) atom. In the tenth O site, O(10) is bonded to one Li(4), one Ti(2), and two equivalent Mn(2) atoms to form distorted OLiTiMn2 trigonal pyramids that share  a cornercorner with one O(2)LiTi2V tetrahedra, corners with two equivalent O(6)LiTiMnV tetrahedra, and corners with three equivalent O(5)LiTiMn2 tetrahedra. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one V(2), and one Mn(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(2), and two equivalent Mn(2) atoms.