Li2TiMn2O6 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded to four equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 23-68°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with eight equivalent Li(1)O4 trigonal pyramids and edges with six equivalent Mn(1)O6 octahedra. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with four equivalent Li(1)O4 trigonal pyramids, edges with three equivalent Ti(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ti(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OLi2TiMn2 square pyramids.
Li2TiMn2O6 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded to four equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 23-68°. There are two shorter (2.02 Å) and two longer (2.16 Å) Li(1)-O(2) bond lengths. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with eight equivalent Li(1)O4 trigonal pyramids and edges with six equivalent Mn(1)O6 octahedra. Both Ti(1)-O(1) bond lengths are 2.01 Å. All Ti(1)-O(2) bond lengths are 1.99 Å. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with four equivalent Li(1)O4 trigonal pyramids, edges with three equivalent Ti(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. Both Mn(1)-O(1) bond lengths are 1.94 Å. There are two shorter (1.95 Å) and two longer (2.35 Å) Mn(1)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ti(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OLi2TiMn2 square pyramids.