Li2MnTiO4 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to four O(2,2) atoms. In the second Li site, Li(2) is bonded to two O(2,2) and four equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-23°. Ti(1) is bonded to two O(1,1) and four O(2,2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. Mn(1) is bonded to two O(2,2) and four O(1,1) atoms to form distorted MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-23°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one Ti(1), and two equivalent Mn(1) atoms to form distorted OLi2TiMn2 square pyramids that share corners with four equivalent O(2)Li3Ti2Mn octahedra; corners with five O(1,1)Li2TiMn2 square pyramids; edges with four O(2,2)Li3Ti2Mn octahedra; and edges with four equivalent O(1)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles are 79°. In the second O site, O(1) is bonded to two equivalent Li(2), one Ti(1), and two equivalent Mn(1) atoms to form distorted OLi2TiMn2 square pyramids that share corners with four equivalent O(2)Li3Ti2Mn octahedra; corners with five O(1,1)Li2TiMn2 square pyramids; edges with four O(2,2)Li3Ti2Mn octahedra; and edges with four equivalent O(1)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles are 79°. In the third O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Mn(1) atom to form OLi3Ti2Mn octahedra that share corners with six equivalent O(2)Li3Ti2Mn octahedra; corners with four equivalent O(1)Li2TiMn2 square pyramids; edges with four equivalent O(2)Li3Ti2Mn octahedra; and edges with four O(1,1)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Mn(1) atom to form OLi3Ti2Mn octahedra that share corners with six O(2,2)Li3Ti2Mn octahedra; corners with four equivalent O(1)Li2TiMn2 square pyramids; edges with four equivalent O(2)Li3Ti2Mn octahedra; and edges with four O(1,1)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°.
Li2MnTiO4 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to four O(2,2) atoms. All Li(1)-O(2,2) bond lengths are 2.05 Å. In the second Li site, Li(2) is bonded to two O(2,2) and four equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-23°. Both Li(2)-O(2,2) bond lengths are 2.37 Å. All Li(2)-O(1) bond lengths are 2.09 Å. Ti(1) is bonded to two O(1,1) and four O(2,2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. Both Ti(1)-O(1,1) bond lengths are 1.94 Å. All Ti(1)-O(2,2) bond lengths are 2.05 Å. Mn(1) is bonded to two O(2,2) and four O(1,1) atoms to form distorted MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-23°. Both Mn(1)-O(2,2) bond lengths are 2.34 Å. All Mn(1)-O(1,1) bond lengths are 2.09 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one Ti(1), and two equivalent Mn(1) atoms to form distorted OLi2TiMn2 square pyramids that share corners with four equivalent O(2)Li3Ti2Mn octahedra; corners with five O(1,1)Li2TiMn2 square pyramids; edges with four O(2,2)Li3Ti2Mn octahedra; and edges with four equivalent O(1)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles are 79°. In the second O site, O(1) is bonded to two equivalent Li(2), one Ti(1), and two equivalent Mn(1) atoms to form distorted OLi2TiMn2 square pyramids that share corners with four equivalent O(2)Li3Ti2Mn octahedra; corners with five O(1,1)Li2TiMn2 square pyramids; edges with four O(2,2)Li3Ti2Mn octahedra; and edges with four equivalent O(1)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles are 79°. Both O(1)-Li(2) bond lengths are 2.09 Å. In the third O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Mn(1) atom to form OLi3Ti2Mn octahedra that share corners with six equivalent O(2)Li3Ti2Mn octahedra; corners with four equivalent O(1)Li2TiMn2 square pyramids; edges with four equivalent O(2)Li3Ti2Mn octahedra; and edges with four O(1,1)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Mn(1) atom to form OLi3Ti2Mn octahedra that share corners with six O(2,2)Li3Ti2Mn octahedra; corners with four equivalent O(1)Li2TiMn2 square pyramids; edges with four equivalent O(2)Li3Ti2Mn octahedra; and edges with four O(1,1)Li2TiMn2 square pyramids. The corner-sharing octahedral tilt angles range from 0-1°.