Materials Data on Cs3K by Materials Project

Abstract

Cs3K crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to eight Cs and two equivalent K atoms. There are a spread of Cs–Cs bond distances ranging from 5.25–5.40 Å. Both Cs–K bond lengths are 5.23 Å. In the second Cs site, Cs is bonded in a 12-coordinate geometry to eight Cs and two equivalent K atoms. There are a spread of Cs–Cs bond distances ranging from 5.25–5.40 Å. Both Cs–K bond lengths are 5.23 Å. In the third Cs site, Cs is bonded in a 12-coordinate geometry to eight Cs and two equivalent K atoms. All Cs–Cs bond lengths are 5.28 Å. Both Cs–K bond lengths are 5.23 Å. In the fourth Cs site, Cs is bonded in a 12-coordinate geometry to eight Cs and two equivalent K atoms. There are one shorter (5.25 Å) and one longer (5.40 Å) Cs–Cs bond lengths. Both Cs–K bond lengths are 5.23 Å. K is bonded in a 12-coordinate geometry to six Cs atoms.