Materials Data on Ba2WO6 by Materials Project

Abstract

Ba2WO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.08 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.94 Å. W is bonded to six O atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.86–2.14 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Ba atoms. In the second O site, O is bonded in a 4-coordinate geometry to two Ba and two equivalent W atoms. In the third O site, O is bonded in a 4-coordinate geometry to three Ba and one W atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ba and one W atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ba and one W atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one W atom.