Materials Data on Cs3Ca by Materials Project

Abstract

Cs3Ca crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to eight Cs and two equivalent Ca atoms. There are a spread of Cs–Cs bond distances ranging from 4.90–5.30 Å. Both Cs–Ca bond lengths are 4.88 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to eight Cs and two equivalent Ca atoms. Both Cs–Cs bond lengths are 5.02 Å. Both Cs–Ca bond lengths are 4.88 Å. In the third Cs site, Cs is bonded in a 10-coordinate geometry to eight Cs and two equivalent Ca atoms. There are a spread of Cs–Cs bond distances ranging from 4.90–5.30 Å. Both Cs–Ca bond lengths are 4.88 Å. Ca is bonded in a 6-coordinate geometry to six Cs atoms.