Li2MgTi3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Mg(1)O4 tetrahedra, and edges with six equivalent Ti(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(3) and three equivalent O(4) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. Mg(1) is bonded to one O(1) and three equivalent O(2) atoms to form MgO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Li(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 to one Mg(1) and three equivalent Ti(1) atoms to form distorted OMgTi3 trigonal pyramids that share corners with three equivalent O(2)LiMgTi2 trigonal pyramids, corners with six equivalent O(4)Li2Ti2 trigonal pyramids, and edges with three equivalent O(2)LiMgTi2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Mg(1), and two equivalent Ti(1) atoms to form distorted OLiMgTi2 trigonal pyramids that share  a cornercorner with one O(1)MgTi3 trigonal pyramid, corners with two equivalent O(2)LiMgTi2 trigonal pyramids, corners with seven equivalent O(4)Li2Ti2 trigonal pyramids,  an edgeedge with one O(1)MgTi3 trigonal pyramid, and edges with two equivalent O(2)LiMgTi2 trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2) and three equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), and two equivalent Ti(1) atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with two equivalent O(4)Li2Ti2 trigonal pyramids, corners with two equivalent O(1)MgTi3 trigonal pyramids, corners with seven equivalent O(2)LiMgTi2 trigonal pyramids, and edges with two equivalent O(4)Li2Ti2 trigonal pyramids.
Li2MgTi3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Mg(1)O4 tetrahedra, and edges with six equivalent Ti(1)O6 octahedra. All Li(1)-O(2) bond lengths are 2.09 Å. All Li(1)-O(4) bond lengths are 2.13 Å. In the second Li site, Li(2) is bonded to one O(3) and three equivalent O(4) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. The Li(2)-O(3) bond length is 2.03 Å. All Li(2)-O(4) bond lengths are 2.01 Å. Mg(1) is bonded to one O(1) and three equivalent O(2) atoms to form MgO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. The Mg(1)-O(1) bond length is 2.04 Å. All Mg(1)-O(2) bond lengths are 1.98 Å. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The Ti(1)-O(1) bond length is 2.06 Å. The Ti(1)-O(3) bond length is 2.03 Å. Both Ti(1)-O(2) bond lengths are 1.99 Å. Both Ti(1)-O(4) bond lengths are 1.93 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1) and three equivalent Ti(1) atoms to form distorted OMgTi3 trigonal pyramids that share corners with three equivalent O(2)LiMgTi2 trigonal pyramids, corners with six equivalent O(4)Li2Ti2 trigonal pyramids, and edges with three equivalent O(2)LiMgTi2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Mg(1), and two equivalent Ti(1) atoms to form distorted OLiMgTi2 trigonal pyramids that share  a cornercorner with one O(1)MgTi3 trigonal pyramid, corners with two equivalent O(2)LiMgTi2 trigonal pyramids, corners with seven equivalent O(4)Li2Ti2 trigonal pyramids,  an edgeedge with one O(1)MgTi3 trigonal pyramid, and edges with two equivalent O(2)LiMgTi2 trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2) and three equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), and two equivalent Ti(1) atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with two equivalent O(4)Li2Ti2 trigonal pyramids, corners with two equivalent O(1)MgTi3 trigonal pyramids, corners with seven equivalent O(2)LiMgTi2 trigonal pyramids, and edges with two equivalent O(4)Li2Ti2 trigonal pyramids.