Materials Data on Rb3Cu2Cl7 by Materials Project

Abstract

Rb3Cu2Cl7 crystallizes in the orthorhombic Ccce 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 3.29–3.67 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, faces with four equivalent RbCl12 cuboctahedra, and faces with eight equivalent CuCl6 octahedra. There are eight shorter (3.49 Å) and four longer (3.66 Å) Rb–Cl bond lengths. Cu2+ is bonded to six Cl1- atoms to form CuCl6 octahedra that share corners with five equivalent CuCl6 octahedra and faces with four equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–Cl bond distances ranging from 2.23–2.95 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.