Materials Data on Ta2Zn4O9 by Materials Project

Abstract

Zn4Ta2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six equivalent ZnO6 octahedra and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (1.91 Å) and three longer (2.16 Å) Ta–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.08 Å) and three longer (2.23 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.32 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Zn2 trigonal pyramids. In the second O2- site, O2- is bonded to one Ta5+ and three Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTaZn3 trigonal pyramids.