Materials Data on Ba2ZnO6 by Materials Project

Abstract

Ba2ZnO6 crystallizes in the monoclinic P2_1 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 2.75–3.08 Å. In the second 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 2.76–2.99 Å. Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ba and one Zn atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ba and one Zn atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba and one Zn atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ba and one Zn atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ba and one Zn atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba and one Zn atom.