Materials Data on Rb3(MoCl4)2 by Materials Project

Abstract

Rb3(MoCl4)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 3.36–3.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.97 Å. Mo+2.50+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.40–2.51 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mo+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Rb1+ and two equivalent Mo+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo+2.50+ atom.