Materials Data on CsNaF3 by Materials Project

Abstract

CsNaF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.35 Å. Na is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Na–F bond distances ranging from 2.23–2.43 Å. There are three inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to three equivalent Cs and two equivalent Na atoms. In the second F site, F is bonded in a 5-coordinate geometry to two equivalent Cs and three equivalent Na atoms. In the third F site, F is bonded in a 5-coordinate geometry to four equivalent Cs and one Na atom.