Materials Data on Li2MnWO6 by Materials Project

Abstract

Li2WMnO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.26 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.99 Å) and three longer (2.43 Å) Li–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is three shorter (1.92 Å) and three longer (1.97 Å) W–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is three shorter (1.91 Å) and three longer (1.95 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one W6+, and one Mn4+ atom to form a mixture of distorted corner and edge-sharing OLi2MnW tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Mn4+ atom.