Materials Data on CsEr6CI12 by Materials Project

Abstract

CsEr6CI12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs is bonded in a cuboctahedral geometry to twelve I atoms. There are six shorter (4.26 Å) and six longer (4.30 Å) Cs–I bond lengths. Er is bonded in a 6-coordinate geometry to one C and five I atoms. The Er–C bond length is 2.49 Å. There are a spread of Er–I bond distances ranging from 2.99–3.51 Å. C is bonded in an octahedral geometry to six equivalent Er atoms. There are two inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to one Cs and two equivalent Er atoms. In the second I site, I is bonded in a 4-coordinate geometry to one Cs and three equivalent Er atoms.