Materials Data on CsNaF3 by Materials Project

Abstract

CsNaF3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent NaF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.08–3.39 Å. Na is bonded to six F atoms to form NaF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Na–F bond distances ranging from 2.28–2.31 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Na atoms. In the second F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Na atoms. In the third F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Na atoms.