Materials Data on ZrW2O11 by Materials Project

Abstract

ZrW2O11 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Zr is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.23 Å. W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.21 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Zr and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one W atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Zr and two equivalent W atoms. In the fourth O site, O is bonded in a single-bond geometry to one W atom. In the fifth O site, O is bonded in a linear geometry to one Zr and one W atom. In the sixth O site, O is bonded in a single-bond geometry to one W atom.