Materials Data on CsSi by Materials Project

Abstract

SiCs crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Cs–Si bond distances ranging from 3.58–4.03 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Si atoms. There are three shorter (3.70 Å) and three longer (4.03 Å) Cs–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Cs and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Cs and three equivalent Si atoms. All Si–Si bond lengths are 2.44 Å.