Materials Data on TiMn2O6 by Materials Project

Abstract

TiMn2O6 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TiMn2O6 sheet oriented in the (2, 0, -1) direction. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with four equivalent MnO6 octahedra. There is four shorter (1.97 Å) and two longer (1.99 Å) Ti–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with four equivalent MnO6 octahedra. There is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Mn4+ atom.