Materials Data on Cs2Zr7CI18 by Materials Project

Abstract

Cs2Zr7I18C crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with three equivalent ZrI6 octahedra and edges with three equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cs–I bond distances ranging from 4.15–4.33 Å. There are two inequivalent Zr+2.86+ sites. In the first Zr+2.86+ site, Zr+2.86+ is bonded in a 1-coordinate geometry to one C4- and five I1- atoms. The Zr–C bond length is 2.29 Å. There are a spread of Zr–I bond distances ranging from 2.91–3.47 Å. In the second Zr+2.86+ site, Zr+2.86+ is bonded to six equivalent I1- atoms to form ZrI6 octahedra that share corners with six equivalent CsI12 cuboctahedra. All Zr–I bond lengths are 2.90 Å. C4- is bonded in an octahedral geometry to six equivalent Zr+2.86+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Zr+2.86+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.86+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Cs1+ and two Zr+2.86+ atoms.