Materials Data on Ta2ZnO6 by Materials Project

Abstract

ZnTa2O6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–O bond distances ranging from 1.95–2.10 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ta–O bond distances ranging from 1.95–2.07 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Zn2+ atom.