Materials Data on CsNa3 by Materials Project

Abstract

CsNa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to fourteen Na atoms. There are eight shorter (4.10 Å) and six longer (4.73 Å) Cs–Na bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Cs and four equivalent Na atoms to form a mixture of face, edge, and corner-sharing NaCs4Na4 tetrahedra. All Na–Na bond lengths are 4.10 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six equivalent Cs and eight equivalent Na atoms.