Materials Data on RbZr6CI14 by Materials Project

Abstract

RbZr6CI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a distorted cuboctahedral geometry to twelve I1- atoms. There are a spread of Rb–I bond distances ranging from 3.90–4.38 Å. There are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Zr–C bond length is 2.26 Å. There are two shorter (2.89 Å) and two longer (2.90 Å) Zr–I bond lengths. In the second Zr+2.83+ site, Zr+2.83+ is bonded in a 6-coordinate geometry to one C4- and five I1- atoms. The Zr–C bond length is 2.36 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.29 Å. C4- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Zr+2.83+ atoms. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.83+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Zr+2.83+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms.