Materials Data on TaZn2WO6 by Materials Project

Abstract

TaWZn2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 Å. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of W–O bond distances ranging from 2.16–2.19 Å. Zn2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one W3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one W3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one W3+, and two equivalent Zn2+ atoms.