Materials Data on CsZrOF5 by Materials Project

Abstract

CsZrOF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to one O and ten F atoms. The Cs–O bond length is 3.46 Å. There are a spread of Cs–F bond distances ranging from 3.04–3.68 Å. Zr is bonded in a 8-coordinate geometry to one O and seven F atoms. The Zr–O bond length is 2.28 Å. There are a spread of Zr–F bond distances ranging from 2.03–2.29 Å. O is bonded in a single-bond geometry to one Cs and one Zr atom. There are five inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Cs and one Zr atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent Cs and one Zr atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to one Cs and two equivalent Zr atoms. In the fourth F site, F is bonded in a distorted single-bond geometry to three equivalent Cs and one Zr atom. In the fifth F site, F is bonded in a distorted water-like geometry to two equivalent Cs and two equivalent Zr atoms.