Materials Data on CsK3 by Materials Project

Abstract

CsK3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs is bonded to twelve K atoms to form a mixture of corner and face-sharing CsK12 cuboctahedra. There are a spread of Cs–K bond distances ranging from 4.91–4.98 Å. There are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent Cs and six equivalent K atoms. There are four shorter (4.80 Å) and two longer (4.81 Å) K–K bond lengths. In the second K site, K is bonded in a 4-coordinate geometry to four equivalent Cs and six K atoms. There are two shorter (4.80 Å) and one longer (4.82 Å) K–K bond lengths.