Materials Data on Li2TiMn2O6 by Materials Project

Abstract

Li2TiMn2O6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 23–68°. There are two shorter (2.02 Å) and two longer (2.14 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent LiO4 trigonal pyramids and edges with six equivalent MnO6 octahedra. There are four shorter (1.99 Å) and two longer (2.01 Å) Ti–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO4 trigonal pyramids, edges with three equivalent TiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. There are four shorter (1.95 Å) and two longer (2.34 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and two equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing OLi2TiMn2 square pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn3+ atoms.