Materials Data on RbCrCl3 by Materials Project

Abstract

RbCrCl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.45–3.72 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.45–3.98 Å. There are three 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 2.39–2.83 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 2.38–2.83 Å. In the third 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 2.40–2.80 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cr2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms.