Materials Data on RbCrCl3 by Materials Project

Abstract

RbCrCl3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.37–3.72 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.38–2.87 Å. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.38–2.85 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three equivalent Rb1+ and two Cr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms.