Materials Data on Ti3Zn2O8 by Materials Project

Abstract

Zn2Ti3O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent TiO6 octahedra. There are four shorter (1.95 Å) and two longer (2.06 Å) Ti–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are three shorter (1.97 Å) and one longer (2.03 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ti4+ and one Zn2+ atom to form distorted corner-sharing OTi3Zn trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Zn2+ atom.