Materials Data on Cs6K7 by Materials Project

Abstract

Cs6K7 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 4-coordinate geometry to four Cs atoms. There are one shorter (5.17 Å) and three longer (5.50 Å) Cs–Cs bond lengths. In the second Cs site, Cs is bonded in a 8-coordinate geometry to two Cs and six equivalent K atoms. The Cs–Cs bond length is 4.76 Å. All Cs–K bond lengths are 5.04 Å. In the third Cs site, Cs is bonded in a 3-coordinate geometry to three equivalent Cs and six equivalent K atoms. All Cs–Cs bond lengths are 5.28 Å. All Cs–K bond lengths are 5.22 Å. In the fourth Cs site, Cs is bonded in a 3-coordinate geometry to three equivalent Cs and six equivalent K atoms. All Cs–K bond lengths are 5.22 Å. There are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to four Cs and five K atoms. There are a spread of K–K bond distances ranging from 4.56–4.64 Å. In the second K site, K is bonded in a distorted hexagonal planar geometry to six equivalent K atoms.