Materials Data on Li2Zn2W2O9 by Materials Project

Abstract

Li2Zn2W2O9 is Ilmenite-derived structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with three equivalent ZnO6 octahedra, edges with three equivalent LiO6 octahedra, and a faceface with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.13 Å) and three longer (2.28 Å) Li–O bond lengths. W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There is three shorter (1.83 Å) and three longer (2.15 Å) W–O bond length. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent ZnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are three shorter (2.06 Å) and three longer (2.27 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent W6+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2W2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, one W6+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OLi2ZnW trigonal pyramids.