LiMnTiO4 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(1), and two equivalent Mn(1) atoms.
LiMnTiO4 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. Both Li(1)-O(1) bond lengths are 2.08 Å. Both Li(1)-O(3) bond lengths are 1.98 Å. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. Both Li(2)-O(2) bond lengths are 2.08 Å. Both Li(2)-O(4) bond lengths are 1.98 Å. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The Ti(1)-O(3) bond length is 1.94 Å. The Ti(1)-O(4) bond length is 1.94 Å. There is one shorter (1.99 Å) and one longer (2.04 Å) Ti(1)-O(1) bond length. There is one shorter (2.00 Å) and one longer (2.03 Å) Ti(1)-O(2) bond length. Mn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The Mn(1)-O(1) bond length is 2.00 Å. The Mn(1)-O(2) bond length is 2.00 Å. There is one shorter (1.95 Å) and one longer (2.25 Å) Mn(1)-O(3) bond length. There is one shorter (1.95 Å) and one longer (2.23 Å) Mn(1)-O(4) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(1), and two equivalent Mn(1) atoms.