Materials Data on Ba2ZrF8 by Materials Project

Abstract

Ba2ZrF8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form a mixture of distorted corner and face-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.73–2.99 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.25 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Zr4+ atom.